Info: NAMD 2.6 for Linux-i686 Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 50900 for net-linux-iccstatic Info: Built Wed Aug 30 12:54:30 CDT 2006 by jim on kyoto.ks.uiuc.edu Info: 1 NAMD 2.6 Linux-i686 4 verdun.ks.uiuc.edu greg Info: Running on 4 processors. Info: 7372 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is eq04.concentrateIons.namd TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE ./eq03.waterbox40-0.2M.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 25000 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 38.4815 0 0 Info: PERIODIC CELL BASIS 2 0 38.4815 0 Info: PERIODIC CELL BASIS 3 0 0 38.4815 Info: PERIODIC CELL CENTER 0 0 0 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING TO IMAGE NEAREST TO PERIODIC CELL CENTER. Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: MIN ATOMS PER PATCH 100 Info: VELOCITY FILE ./eq03.waterbox40-0.2M.restart.vel Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME ./eq04.concentrateIons.4CPU.dcd Info: DCD FREQUENCY 100 Info: DCD FIRST STEP 100 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME ./eq04.concentrateIons.4CPU.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME ./eq04.concentrateIons.4CPU Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME ./eq04.concentrateIons.4CPU.restart Info: RESTART FREQUENCY 100 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 3 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 19.5 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 100 Info: TCL BOUNDARY FORCES ACTIVE Info: TCL BOUNDARY FORCES SCRIPT set sphereCenter "0.0 0.0 0.0" set sphereRadius 10.0 set maxForce 5.0 set pdbSource waterbox40-0.2M.pdb set tclBCScript concentrateIons.tcl source $tclBCScript Info: TCL BOUNDARY FORCES ARGS Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 295 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 32 32 32 Info: PME MAXIMUM GRID SPACING 1.5 Info: Attempting to read FFTW data from FFTW_NAMD_2.6_Linux-i686.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.6_Linux-i686.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 4 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: NONBONDED FORCES EVALUATED EVERY 2 STEPS Info: RANDOM NUMBER SEED 1163183482 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ./waterbox40-0.2M.pdb Info: STRUCTURE FILE ./waterbox40-0.2M.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ./par_all27_prot_na.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES ./eq03.waterbox40-0.2M.restart.coor Info: SUMMARY OF PARAMETERS: Info: 250 BONDS Info: 622 ANGLES Info: 1049 DIHEDRAL Info: 73 IMPROPER Info: 0 CROSSTERM Info: 130 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 5915 ATOMS Info: 3934 BONDS Info: 1967 ANGLES Info: 0 DIHEDRALS Info: 0 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 17745 DEGREES OF FREEDOM Info: 1981 HYDROGEN GROUPS Info: TOTAL MASS = 35958.2 amu Info: TOTAL CHARGE = 0 e Info: ***************************** Info: Entering startup phase 0 with 7372 kB of memory in use. Info: Entering startup phase 1 with 7372 kB of memory in use. Info: Entering startup phase 2 with 7372 kB of memory in use. Info: Entering startup phase 3 with 7372 kB of memory in use. Info: PATCH GRID IS 1 (PERIODIC) BY 1 (PERIODIC) BY 1 (PERIODIC) Info: REMOVING COM VELOCITY 0.0492395 0.0480694 0.0729626 Info: LARGEST PATCH (0) HAS 5915 ATOMS Info: CREATING 322 COMPUTE OBJECTS Info: Entering startup phase 4 with 7968 kB of memory in use. Info: PME using 4 and 4 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 0 1 2 3 Info: PME TRANS LOCATIONS: 0 1 2 3 Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 7968 kB of memory in use. Info: Entering startup phase 6 with 7372 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 7372 kB of memory in use. Info: CREATING 322 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 4.3715e-16 AT 0.03125 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 1.00929e-16 AT 0.231756 Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 3.70577e-22 AT 11.9974 Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 2.80873e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN SCOR TABLE ENERGY: 2.91168e-22 AT 11.9974 Info: RELATIVE IMPRECISION IN SCOR TABLE ENERGY: 6.16001e-17 AT 11.9974 Info: ABSOLUTE IMPRECISION IN SCOR TABLE FORCE: 1.98523e-22 AT 11.9974 Info: RELATIVE IMPRECISION IN SCOR TABLE FORCE: 8.0593e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.97215e-31 AT 11.8295 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 6.72641e-14 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 8.32002e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.83939e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 8.80495e-26 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.56853e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 5.16988e-26 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 7.96546e-16 AT 11.9138 Info: Entering startup phase 8 with 7904 kB of memory in use. Info: Finished startup with 7904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1822.0932 1115.9292 0.0000 0.0000 -26125.2310 2834.9157 0.0000 0.0000 5065.9007 -15286.3920 287.3234 -15203.9062 -15203.9062 287.3234 2785.1780 112.0509 56984.3996 2785.1780 112.0509 OPENING EXTENDED SYSTEM TRAJECTORY FILE Info: Initial time: 4 CPUs 0.149303 s/step 1.72805 days/ns 7904 kB memory TIMING: 100 CPU: 0.1, 0.001/step Wall: 16.1065, 0.151917/step, 1.05076 hours remaining, 7904 kB of memory in use. ENERGY: 100 1795.9088 1085.3331 0.0000 0.0000 -26121.3404 2820.8933 0.0000 0.0000 5169.7869 -15249.4183 293.2156 -15167.4865 -15167.0544 290.6894 2907.9387 60.5266 56984.3996 -29.1209 -23.2076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 100 WRITING COORDINATES TO RESTART FILE AT STEP 100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 5.59412 MAX 12.1136 MSGS: TOTAL 3 MAXC 1 MAXP 3 None Info: Adjusted background load on 3 nodes. LDB: LOAD: AVG 6.06939 MAX 7.13076 MSGS: TOTAL 3 MAXC 1 MAXP 3 Alg7 LDB: LOAD: AVG 6.06939 MAX 6.3727 MSGS: TOTAL 3 MAXC 1 MAXP 3 Alg7 Info: Initial time: 4 CPUs 0.146779 s/step 1.69883 days/ns 14112 kB memory TIMING: 200 CPU: 0.49, 0.0039/step Wall: 31.0706, 0.149641/step, 1.03086 hours remaining, 14112 kB of memory in use. ENERGY: 200 1808.4533 1086.5008 0.0000 0.0000 -26027.5095 2739.6392 0.0000 0.0000 5159.7832 -15233.1331 292.6482 -15149.7547 -15154.4338 293.8926 2446.2427 -216.5207 56984.3996 -29.5160 -18.9643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200 WRITING COORDINATES TO DCD FILE AT STEP 200 WRITING COORDINATES TO RESTART FILE AT STEP 200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 6.51681 MAX 6.87135 MSGS: TOTAL 3 MAXC 1 MAXP 3 None LDB: LOAD: AVG 6.51681 MAX 6.64296 MSGS: TOTAL 3 MAXC 1 MAXP 3 Refine Info: Initial time: 4 CPUs 0.0927059 s/step 1.07298 days/ns 13740 kB memory TIMING: 300 CPU: 7.46, 0.0697/step Wall: 40.5913, 0.0952068/step, 0.653224 hours remaining, 13740 kB of memory in use. ENERGY: 300 1799.1484 1091.0204 0.0000 0.0000 -25875.8500 2614.6833 0.0000 0.0000 5114.5553 -15256.4426 290.0830 -15174.4068 -15174.2749 292.1264 2439.7947 -708.9349 56984.3996 -406.3944 -410.5186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300 WRITING COORDINATES TO DCD FILE AT STEP 300 WRITING COORDINATES TO RESTART FILE AT STEP 300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 300 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 6.44314 MAX 6.6999 MSGS: TOTAL 3 MAXC 1 MAXP 3 None LDB: LOAD: AVG 6.44314 MAX 6.57198 MSGS: TOTAL 3 MAXC 1 MAXP 3 Refine Info: Benchmark time: 4 CPUs 0.091522 s/step 1.05928 days/ns 13844 kB memory TIMING: 400 CPU: 14.28, 0.0682/step Wall: 50.0117, 0.0942044/step, 0.64373 hours remaining, 13844 kB of memory in use. ENERGY: 400 1775.2872 1096.6296 0.0000 0.0000 -25975.3185 2731.6203 0.0000 0.0000 5151.5495 -15220.2319 292.1812 -15138.5280 -15138.1024 290.7700 3380.4108 -132.2563 56984.3996 -469.5690 -474.5805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400 WRITING COORDINATES TO DCD FILE AT STEP 400 WRITING COORDINATES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART VELOCITIES Info: Benchmark time: 4 CPUs 0.0925547 s/step 1.07124 days/ns 14028 kB memory TIMING: 500 CPU: 21.16, 0.0688/step Wall: 59.2676, 0.0925591/step, 0.629916 hours remaining, 14028 kB of memory in use. ENERGY: 500 1802.4257 1057.3849 0.0000 0.0000 -25808.9058 2711.9791 0.0000 0.0000 5045.5115 -15191.6046 286.1670 -15108.8496 -15112.8831 290.7224 3322.6559 -81.0715 56984.3996 -169.6133 -173.0773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES Info: Benchmark time: 4 CPUs 0.0922157 s/step 1.06731 days/ns 14168 kB memory TIMING: 600 CPU: 28.06, 0.069/step Wall: 68.4897, 0.092221/step, 0.625053 hours remaining, 14168 kB of memory in use. ENERGY: 600 1785.9868 1097.4113 0.0000 0.0000 -25846.3168 2667.5681 0.0000 0.0000 5094.3106 -15201.0401 288.9348 -15119.3444 -15119.6994 289.5070 2759.7466 -340.3546 56984.3996 -269.1347 -268.0047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600 WRITING COORDINATES TO DCD FILE AT STEP 600 WRITING COORDINATES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART VELOCITIES TIMING: 700 CPU: 35.15, 0.0709/step Wall: 77.7646, 0.0927484/step, 0.626052 hours remaining, 14168 kB of memory in use. ENERGY: 700 1829.8205 1100.7821 0.0000 0.0000 -26069.2495 2820.2933 0.0000 0.0000 5169.6786 -15148.6750 293.2094 -15065.3777 -15071.0250 292.2453 3040.8835 212.1599 56984.3996 3.2494 0.4340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 700 WRITING COORDINATES TO DCD FILE AT STEP 700 WRITING COORDINATES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART VELOCITIES TIMING: 800 CPU: 42.2, 0.0705/step Wall: 86.9484, 0.0918385/step, 0.617359 hours remaining, 14168 kB of memory in use. ENERGY: 800 1785.2915 1098.8346 0.0000 0.0000 -26026.7156 2790.7454 0.0000 0.0000 5253.0291 -15098.8151 297.9368 -15016.5966 -15017.4017 295.3464 3109.9154 156.4658 56984.3996 456.9078 456.5307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 800 WRITING COORDINATES TO DCD FILE AT STEP 800 WRITING COORDINATES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART VELOCITIES TIMING: 900 CPU: 49.15, 0.0695/step Wall: 96.1853, 0.0923692/step, 0.61836 hours remaining, 14168 kB of memory in use. ENERGY: 900 1822.0783 1039.7164 0.0000 0.0000 -25972.9013 2779.8767 0.0000 0.0000 5221.9092 -15109.3207 296.1718 -15027.0044 -15028.0321 294.2782 2866.7676 146.0871 56984.3996 67.1215 72.9122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 900 WRITING COORDINATES TO DCD FILE AT STEP 900 WRITING COORDINATES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART VELOCITIES TIMING: 1000 CPU: 56.09, 0.0694/step Wall: 105.399, 0.0921336/step, 0.614224 hours remaining, 14168 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 1814.4646 1156.5713 0.0000 0.0000 -26130.4815 2854.5412 0.0000 0.0000 5208.0177 -15096.8867 295.3839 -15015.4667 -15012.7755 294.3525 3198.4236 494.2256 56984.3996 392.4001 391.1460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES TIMING: 1100 CPU: 63.05, 0.0696/step Wall: 114.655, 0.0925651/step, 0.614529 hours remaining, 14168 kB of memory in use. ENERGY: 1100 1817.2689 1066.5803 0.0000 0.0000 -25944.2492 2853.1848 0.0000 0.0000 5155.0997 -15052.1155 292.3825 -14969.8547 -14970.7838 295.4203 3511.2062 631.7835 56984.3996 373.3427 366.5117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1100 WRITING COORDINATES TO DCD FILE AT STEP 1100 WRITING COORDINATES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART VELOCITIES TIMING: 1200 CPU: 69.98, 0.0693/step Wall: 123.878, 0.0922289/step, 0.609736 hours remaining, 14168 kB of memory in use. ENERGY: 1200 1804.1218 1080.6550 0.0000 0.0000 -25855.6810 2681.8537 0.0000 0.0000 5257.5536 -15031.4969 298.1934 -14950.2592 -14947.5534 294.1823 2349.1010 -275.2374 56984.3996 136.9706 145.0058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200 WRITING COORDINATES TO DCD FILE AT STEP 1200 WRITING COORDINATES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART VELOCITIES TIMING: 1300 CPU: 76.88, 0.069/step Wall: 133.189, 0.0931132/step, 0.612995 hours remaining, 14308 kB of memory in use. ENERGY: 1300 1829.8081 1045.3649 0.0000 0.0000 -25905.0178 2769.7207 0.0000 0.0000 5263.8331 -14996.2910 298.5496 -14914.8385 -14913.3805 294.9401 2938.9391 198.5819 56984.3996 183.9354 182.9041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1300 WRITING COORDINATES TO DCD FILE AT STEP 1300 WRITING COORDINATES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART VELOCITIES TIMING: 1400 CPU: 83.91, 0.0703/step Wall: 142.535, 0.0934566/step, 0.61266 hours remaining, 14308 kB of memory in use. ENERGY: 1400 1798.9468 1040.5770 0.0000 0.0000 -25803.5919 2744.8708 0.0000 0.0000 5230.1545 -14989.0429 296.6394 -14909.3756 -14901.3806 294.5462 3029.6737 171.3079 56984.3996 132.6296 132.3956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1400 WRITING COORDINATES TO DCD FILE AT STEP 1400 WRITING COORDINATES TO RESTART FILE AT STEP 1400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1400 FINISHED WRITING RESTART VELOCITIES TIMING: 1500 CPU: 91, 0.0709/step Wall: 151.884, 0.0934886/step, 0.610273 hours remaining, 14308 kB of memory in use. ENERGY: 1500 1829.1534 1080.8454 0.0000 0.0000 -25811.0645 2724.6352 0.0000 0.0000 5191.6454 -14984.7851 294.4553 -14902.3888 -14905.3297 296.3303 2748.7610 94.8135 56984.3996 143.0007 144.7986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES TIMING: 1600 CPU: 98.03, 0.0703/step Wall: 161.121, 0.0923738/step, 0.60043 hours remaining, 14308 kB of memory in use. ENERGY: 1600 1801.2802 1059.2489 0.0000 0.0000 -25836.8111 2803.3465 0.0000 0.0000 5224.5533 -14948.3821 296.3218 -14866.5143 -14867.6660 295.0659 3328.1546 524.0562 56984.3996 412.7288 404.8619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1600 WRITING COORDINATES TO DCD FILE AT STEP 1600 WRITING COORDINATES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART VELOCITIES TIMING: 1700 CPU: 105.12, 0.0709/step Wall: 170.458, 0.093366/step, 0.604285 hours remaining, 14308 kB of memory in use. ENERGY: 1700 1789.6598 1060.7169 0.0000 0.0000 -25768.0386 2750.9808 0.0000 0.0000 5213.0342 -14953.6468 295.6684 -14871.6427 -14872.1468 297.2152 3290.7438 178.1889 56984.3996 403.9198 401.2334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1700 WRITING COORDINATES TO DCD FILE AT STEP 1700 WRITING COORDINATES TO RESTART FILE AT STEP 1700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1700 FINISHED WRITING RESTART VELOCITIES TIMING: 1800 CPU: 112.3, 0.0718/step Wall: 179.877, 0.0941892/step, 0.606997 hours remaining, 14308 kB of memory in use. ENERGY: 1800 1790.4557 1056.9759 0.0000 0.0000 -25631.1097 2664.5271 0.0000 0.0000 5201.9333 -14917.2177 295.0388 -14835.7092 -14836.8653 295.0419 3047.5369 -134.2923 56984.3996 -113.3230 -112.3938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1800 WRITING COORDINATES TO DCD FILE AT STEP 1800 WRITING COORDINATES TO RESTART FILE AT STEP 1800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1800 FINISHED WRITING RESTART VELOCITIES TIMING: 1900 CPU: 119.45, 0.0715/step Wall: 189.278, 0.0940156/step, 0.603266 hours remaining, 14308 kB of memory in use. ENERGY: 1900 1805.6264 1031.4988 0.0000 0.0000 -25697.5148 2754.5902 0.0000 0.0000 5209.2970 -14896.5024 295.4565 -14814.1106 -14817.5688 296.9224 3325.6752 454.0236 56984.3996 -36.8626 -40.1243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1900 WRITING COORDINATES TO DCD FILE AT STEP 1900 WRITING COORDINATES TO RESTART FILE AT STEP 1900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1900 FINISHED WRITING RESTART VELOCITIES TIMING: 2000 CPU: 126.56, 0.0711/step Wall: 198.699, 0.0942035/step, 0.601856 hours remaining, 14308 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 1783.0042 1048.5068 0.0000 0.0000 -25677.7002 2685.2459 0.0000 0.0000 5246.1699 -14914.7734 297.5478 -14833.2844 -14833.8321 298.5864 2723.4129 16.8738 56984.3996 -147.2527 -141.3715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES TIMING: 2100 CPU: 133.67, 0.0711/step Wall: 208.125, 0.0942599/step, 0.599598 hours remaining, 14308 kB of memory in use. ENERGY: 2100 1816.8412 1166.3313 0.0000 0.0000 -25767.2118 2672.5950 0.0000 0.0000 5219.2701 -14892.1742 296.0221 -14810.5386 -14811.3170 297.2662 2796.0089 -170.3881 56984.3996 -167.7179 -164.0281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2100 WRITING COORDINATES TO DCD FILE AT STEP 2100 WRITING COORDINATES TO RESTART FILE AT STEP 2100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2100 FINISHED WRITING RESTART VELOCITIES TIMING: 2200 CPU: 140.75, 0.0708/step Wall: 217.466, 0.0934134/step, 0.591618 hours remaining, 14308 kB of memory in use. ENERGY: 2200 1831.7997 1067.7897 0.0000 0.0000 -25776.8206 2776.7088 0.0000 0.0000 5225.7180 -14874.8043 296.3878 -14790.4892 -14801.1801 298.6228 3561.7222 372.1456 56984.3996 -39.2702 -39.9823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2200 WRITING COORDINATES TO DCD FILE AT STEP 2200 WRITING COORDINATES TO RESTART FILE AT STEP 2200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2200 FINISHED WRITING RESTART VELOCITIES TIMING: 2300 CPU: 147.93, 0.0718/step Wall: 226.908, 0.0944188/step, 0.595363 hours remaining, 14308 kB of memory in use. ENERGY: 2300 1796.1393 1126.6618 0.0000 0.0000 -25816.6727 2795.1163 0.0000 0.0000 5192.2505 -14906.5049 294.4896 -14823.7243 -14827.9460 300.0572 3475.7344 452.2056 56984.3996 367.8180 368.7722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2300 WRITING COORDINATES TO DCD FILE AT STEP 2300 WRITING COORDINATES TO RESTART FILE AT STEP 2300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2300 FINISHED WRITING RESTART VELOCITIES TIMING: 2400 CPU: 155.08, 0.0715/step Wall: 236.32, 0.094125/step, 0.590896 hours remaining, 14308 kB of memory in use. ENERGY: 2400 1783.0557 1080.8706 0.0000 0.0000 -25831.2570 2746.3477 0.0000 0.0000 5327.3609 -14893.6221 302.1527 -14811.5707 -14813.3599 300.3949 3401.7706 233.2195 56984.3996 167.8182 164.8703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2400 WRITING COORDINATES TO DCD FILE AT STEP 2400 WRITING COORDINATES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART VELOCITIES TIMING: 2500 CPU: 162.13, 0.0705/step Wall: 245.717, 0.0939619/step, 0.587262 hours remaining, 14308 kB of memory in use. ENERGY: 2500 1774.0114 1082.1430 0.0000 0.0000 -25756.6453 2735.0399 0.0000 0.0000 5290.4117 -14875.0393 300.0571 -14793.8965 -14792.4533 298.6434 3706.6496 308.3332 56984.3996 332.6327 327.6671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES TIMING: 2600 CPU: 169.21, 0.0708/step Wall: 255.254, 0.0953759/step, 0.59345 hours remaining, 14308 kB of memory in use. ENERGY: 2600 1793.7304 1095.7879 0.0000 0.0000 -25680.3790 2768.9558 0.0000 0.0000 5160.3680 -14861.5369 292.6814 -14777.6437 -14786.6377 297.6160 3759.3907 572.3179 56984.3996 613.4139 614.2411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2600 WRITING COORDINATES TO DCD FILE AT STEP 2600 WRITING COORDINATES TO RESTART FILE AT STEP 2600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2600 FINISHED WRITING RESTART VELOCITIES TIMING: 2700 CPU: 176.35, 0.0714/step Wall: 264.63, 0.0937567/step, 0.580771 hours remaining, 14308 kB of memory in use. ENERGY: 2700 1722.2494 1057.8564 0.0000 0.0000 -25659.3329 2713.4434 0.0000 0.0000 5301.8985 -14863.8851 300.7086 -14782.1492 -14782.8268 296.9346 4049.1765 307.3619 56984.3996 403.2654 397.5305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2700 WRITING COORDINATES TO DCD FILE AT STEP 2700 WRITING COORDINATES TO RESTART FILE AT STEP 2700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2700 FINISHED WRITING RESTART VELOCITIES TIMING: 2800 CPU: 183.41, 0.0706/step Wall: 273.933, 0.0930358/step, 0.573721 hours remaining, 14308 kB of memory in use. ENERGY: 2800 1797.5212 1118.0345 0.0000 0.0000 -25777.6232 2703.9278 0.0000 0.0000 5277.2989 -14880.8407 299.3133 -14797.0785 -14806.4079 298.5705 3570.9441 27.9666 56984.3996 410.3430 412.1628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2800 WRITING COORDINATES TO DCD FILE AT STEP 2800 WRITING COORDINATES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART VELOCITIES TIMING: 2900 CPU: 190.32, 0.0691/step Wall: 283.374, 0.0944104/step, 0.579575 hours remaining, 14308 kB of memory in use. ENERGY: 2900 1747.3514 1116.5343 0.0000 0.0000 -25822.7426 2823.4664 0.0000 0.0000 5270.8153 -14864.5752 298.9456 -14782.6983 -14784.7012 297.6058 4365.5691 686.1549 56984.3996 517.5412 516.1093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2900 WRITING COORDINATES TO DCD FILE AT STEP 2900 WRITING COORDINATES TO RESTART FILE AT STEP 2900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2900 FINISHED WRITING RESTART VELOCITIES TIMING: 3000 CPU: 197.45, 0.0713/step Wall: 292.804, 0.0942923/step, 0.576231 hours remaining, 14308 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000 1740.8839 1081.6741 0.0000 0.0000 -25740.6635 2736.4819 0.0000 0.0000 5306.2609 -14875.3627 300.9560 -14794.0590 -14793.7866 297.5874 3962.5390 299.3005 56984.3996 382.9967 378.2563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES TIMING: 3100 CPU: 204.47, 0.0702/step Wall: 302.104, 0.0930061/step, 0.565787 hours remaining, 14308 kB of memory in use. ENERGY: 3100 1790.6800 1141.9124 0.0000 0.0000 -25853.6171 2764.0003 0.0000 0.0000 5288.0826 -14868.9417 299.9250 -14786.4857 -14789.1945 298.2437 3852.6854 282.1974 56984.3996 407.1039 408.5709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3100 WRITING COORDINATES TO DCD FILE AT STEP 3100 WRITING COORDINATES TO RESTART FILE AT STEP 3100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3100 FINISHED WRITING RESTART VELOCITIES TIMING: 3200 CPU: 211.52, 0.0705/step Wall: 311.48, 0.0937585/step, 0.56776 hours remaining, 14308 kB of memory in use. ENERGY: 3200 1776.4396 1096.8907 0.0000 0.0000 -25773.1116 2765.1879 0.0000 0.0000 5282.7779 -14851.8154 299.6241 -14770.7917 -14767.4033 299.3049 3608.1813 367.4692 56984.3996 204.4449 201.9304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3200 WRITING COORDINATES TO DCD FILE AT STEP 3200 WRITING COORDINATES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART VELOCITIES TIMING: 3300 CPU: 218.7, 0.0718/step Wall: 320.972, 0.0949229/step, 0.572174 hours remaining, 14308 kB of memory in use. ENERGY: 3300 1772.6490 1121.8978 0.0000 0.0000 -25902.4321 2818.9943 0.0000 0.0000 5308.8447 -14880.0463 301.1025 -14798.5349 -14796.9680 301.0661 3365.0397 517.3872 56984.3996 382.1362 386.4817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3300 WRITING COORDINATES TO DCD FILE AT STEP 3300 WRITING COORDINATES TO RESTART FILE AT STEP 3300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3300 FINISHED WRITING RESTART VELOCITIES TIMING: 3400 CPU: 225.75, 0.0705/step Wall: 330.614, 0.0964112/step, 0.578467 hours remaining, 14308 kB of memory in use. ENERGY: 3400 1817.2706 1088.3813 0.0000 0.0000 -25833.1888 2778.0286 0.0000 0.0000 5247.4252 -14902.0831 297.6190 -14817.8132 -14825.3397 300.6760 3247.7731 392.3629 56984.3996 683.3452 681.5007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3400 WRITING COORDINATES TO DCD FILE AT STEP 3400 WRITING COORDINATES TO RESTART FILE AT STEP 3400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3400 FINISHED WRITING RESTART VELOCITIES TIMING: 3500 CPU: 232.83, 0.0708/step Wall: 340.044, 0.0943006/step, 0.563184 hours remaining, 14308 kB of memory in use. ENERGY: 3500 1811.0938 1074.4601 0.0000 0.0000 -25812.8514 2728.0339 0.0000 0.0000 5327.5808 -14871.6827 302.1652 -14789.0896 -14792.0263 299.5444 3449.8296 129.9027 56984.3996 40.9638 38.6505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES TIMING: 3600 CPU: 239.89, 0.0706/step Wall: 349.479, 0.0943551/step, 0.560889 hours remaining, 14308 kB of memory in use. ENERGY: 3600 1786.1558 1076.0191 0.0000 0.0000 -25706.3995 2697.7614 0.0000 0.0000 5275.7699 -14870.6932 299.2266 -14787.2167 -14793.2150 298.1187 3054.8238 89.6167 56984.3996 200.3838 194.7432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3600 WRITING COORDINATES TO DCD FILE AT STEP 3600 WRITING COORDINATES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART VELOCITIES TIMING: 3700 CPU: 246.9, 0.0701/step Wall: 358.84, 0.0936083/step, 0.553849 hours remaining, 14308 kB of memory in use. ENERGY: 3700 1766.8275 1092.6793 0.0000 0.0000 -25822.1296 2758.6246 0.0000 0.0000 5343.8190 -14860.1792 303.0862 -14779.6743 -14774.6662 299.9761 3041.0399 268.6516 56984.3996 92.1169 97.1297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3700 WRITING COORDINATES TO DCD FILE AT STEP 3700 WRITING COORDINATES TO RESTART FILE AT STEP 3700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3700 FINISHED WRITING RESTART VELOCITIES TIMING: 3800 CPU: 253.98, 0.0708/step Wall: 368.256, 0.094163/step, 0.554515 hours remaining, 14308 kB of memory in use. ENERGY: 3800 1802.4477 1126.7124 0.0000 0.0000 -25799.7547 2687.8331 0.0000 0.0000 5316.0852 -14866.6763 301.5132 -14784.7508 -14785.7575 300.1477 2710.5465 -107.7840 56984.3996 233.1979 234.3916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3800 WRITING COORDINATES TO DCD FILE AT STEP 3800 WRITING COORDINATES TO RESTART FILE AT STEP 3800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3800 FINISHED WRITING RESTART VELOCITIES TIMING: 3900 CPU: 260.99, 0.0701/step Wall: 377.649, 0.0939274/step, 0.550519 hours remaining, 14308 kB of memory in use. ENERGY: 3900 1816.0486 1087.4810 0.0000 0.0000 -25871.6761 2857.7369 0.0000 0.0000 5247.3099 -14863.0997 297.6125 -14780.9390 -14781.9302 299.9692 3489.7673 681.5786 56984.3996 433.3180 430.5852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3900 WRITING COORDINATES TO DCD FILE AT STEP 3900 WRITING COORDINATES TO RESTART FILE AT STEP 3900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3900 FINISHED WRITING RESTART VELOCITIES TIMING: 4000 CPU: 268.02, 0.0703/step Wall: 386.871, 0.0922149/step, 0.53792 hours remaining, 14308 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 1797.9487 1052.0245 0.0000 0.0000 -25804.1678 2777.6562 0.0000 0.0000 5283.4981 -14893.0403 299.6649 -14811.5975 -14810.0400 299.1378 3270.8400 366.8807 56984.3996 493.6782 491.9619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES TIMING: 4100 CPU: 275.11, 0.0709/step Wall: 396.256, 0.0938586/step, 0.544901 hours remaining, 14308 kB of memory in use. ENERGY: 4100 1778.2542 1125.1889 0.0000 0.0000 -25815.4690 2703.3389 0.0000 0.0000 5305.1350 -14903.5520 300.8921 -14821.7949 -14821.9155 300.1416 2692.8829 -35.4078 56984.3996 192.9948 197.9513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4100 WRITING COORDINATES TO DCD FILE AT STEP 4100 WRITING COORDINATES TO RESTART FILE AT STEP 4100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4100 FINISHED WRITING RESTART VELOCITIES TIMING: 4200 CPU: 282.03, 0.0692/step Wall: 405.653, 0.0939667/step, 0.542919 hours remaining, 14308 kB of memory in use. ENERGY: 4200 1770.4889 1122.2924 0.0000 0.0000 -25892.6705 2821.7743 0.0000 0.0000 5255.2295 -14922.8856 298.0616 -14841.6425 -14840.6015 299.3332 3819.1642 549.6178 56984.3996 334.1796 325.2685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4200 WRITING COORDINATES TO DCD FILE AT STEP 4200 WRITING COORDINATES TO RESTART FILE AT STEP 4200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4200 FINISHED WRITING RESTART VELOCITIES TIMING: 4300 CPU: 289.06, 0.0703/step Wall: 415.381, 0.0972788/step, 0.559353 hours remaining, 14492 kB of memory in use. ENERGY: 4300 1754.9407 1072.2349 0.0000 0.0000 -25867.2664 2782.3712 0.0000 0.0000 5377.1969 -14880.5228 304.9793 -14798.7888 -14799.1059 299.9485 3654.3015 384.4229 56984.3996 444.7340 449.7743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4300 WRITING COORDINATES TO DCD FILE AT STEP 4300 WRITING COORDINATES TO RESTART FILE AT STEP 4300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4300 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 6.40047 MAX 6.69089 MSGS: TOTAL 3 MAXC 1 MAXP 3 None LDB: LOAD: AVG 6.40047 MAX 6.52847 MSGS: TOTAL 3 MAXC 1 MAXP 3 Refine TIMING: 4400 CPU: 295.84, 0.0678/step Wall: 425.02, 0.0963945/step, 0.551591 hours remaining, 14492 kB of memory in use. ENERGY: 4400 1808.5772 1067.9522 0.0000 0.0000 -25814.4218 2794.5275 0.0000 0.0000 5230.7710 -14912.5940 296.6744 -14829.8973 -14833.7664 299.1116 3188.1986 372.5727 56984.3996 134.5122 133.2617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4400 WRITING COORDINATES TO DCD FILE AT STEP 4400 WRITING COORDINATES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART VELOCITIES TIMING: 4500 CPU: 302.78, 0.0694/step Wall: 434.337, 0.0931682/step, 0.530541 hours remaining, 14492 kB of memory in use. ENERGY: 4500 1791.6705 1096.2958 0.0000 0.0000 -25833.4691 2804.2993 0.0000 0.0000 5235.8100 -14905.3935 296.9602 -14824.6151 -14821.4547 299.9150 3020.2776 454.9983 56984.3996 254.8378 257.9017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES TIMING: 4600 CPU: 309.68, 0.069/step Wall: 443.538, 0.092009/step, 0.521384 hours remaining, 14492 kB of memory in use. ENERGY: 4600 1836.6442 1085.5370 0.0000 0.0000 -25877.1867 2756.9654 0.0000 0.0000 5264.5427 -14933.4975 298.5898 -14850.0878 -14857.0019 299.0718 3086.0647 158.3260 56984.3996 341.0006 344.5902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4600 WRITING COORDINATES TO DCD FILE AT STEP 4600 WRITING COORDINATES TO RESTART FILE AT STEP 4600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4600 FINISHED WRITING RESTART VELOCITIES TIMING: 4700 CPU: 316.54, 0.0686/step Wall: 452.927, 0.0938866/step, 0.529416 hours remaining, 14492 kB of memory in use. ENERGY: 4700 1793.3556 1125.3917 0.0000 0.0000 -25895.0358 2813.9250 0.0000 0.0000 5199.5170 -14962.8465 294.9018 -14881.9959 -14879.3212 298.3675 3432.3302 376.6313 56984.3996 170.4737 164.9149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4700 WRITING COORDINATES TO DCD FILE AT STEP 4700 WRITING COORDINATES TO RESTART FILE AT STEP 4700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4700 FINISHED WRITING RESTART VELOCITIES TIMING: 4800 CPU: 323.49, 0.0695/step Wall: 462.091, 0.0916405/step, 0.514205 hours remaining, 14492 kB of memory in use. ENERGY: 4800 1802.2408 1088.2670 0.0000 0.0000 -25836.1271 2788.9420 0.0000 0.0000 5228.1272 -14928.5501 296.5245 -14845.5747 -14851.1395 295.2819 3482.5045 327.3967 56984.3996 509.0668 504.9274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4800 WRITING COORDINATES TO DCD FILE AT STEP 4800 WRITING COORDINATES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART VELOCITIES TIMING: 4900 CPU: 330.41, 0.0692/step Wall: 471.339, 0.0924774/step, 0.516332 hours remaining, 14492 kB of memory in use. ENERGY: 4900 1789.6555 1115.7311 0.0000 0.0000 -25923.9339 2840.4679 0.0000 0.0000 5260.6973 -14917.3820 298.3717 -14835.4724 -14835.7598 298.9216 3625.0311 535.2766 56984.3996 349.5723 353.0206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4900 WRITING COORDINATES TO DCD FILE AT STEP 4900 WRITING COORDINATES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART VELOCITIES TIMING: 5000 CPU: 337.36, 0.0695/step Wall: 480.583, 0.09244/step, 0.513556 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000 1795.9715 1079.6683 0.0000 0.0000 -25789.8109 2761.1160 0.0000 0.0000 5228.8729 -14924.1823 296.5668 -14842.1958 -14843.1025 297.6754 3210.1268 355.1686 56984.3996 461.3904 463.8579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES TIMING: 5100 CPU: 344.13, 0.0677/step Wall: 489.829, 0.0924621/step, 0.51111 hours remaining, 14492 kB of memory in use. ENERGY: 5100 1739.0398 1068.6710 0.0000 0.0000 -25881.7038 2802.6648 0.0000 0.0000 5339.7492 -14931.5790 302.8553 -14850.7750 -14848.7675 299.0024 3428.1453 372.5164 56984.3996 2.1906 5.4281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5100 WRITING COORDINATES TO DCD FILE AT STEP 5100 WRITING COORDINATES TO RESTART FILE AT STEP 5100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5100 FINISHED WRITING RESTART VELOCITIES TIMING: 5200 CPU: 351.03, 0.069/step Wall: 499.057, 0.0922871/step, 0.507579 hours remaining, 14492 kB of memory in use. ENERGY: 5200 1765.2578 1126.3919 0.0000 0.0000 -25855.8095 2670.7744 0.0000 0.0000 5334.6433 -14958.7421 302.5658 -14877.0340 -14878.2053 298.4059 3265.3647 -252.6971 56984.3996 276.0084 273.4365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5200 WRITING COORDINATES TO DCD FILE AT STEP 5200 WRITING COORDINATES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART VELOCITIES TIMING: 5300 CPU: 357.95, 0.0692/step Wall: 508.352, 0.0929422/step, 0.5086 hours remaining, 14492 kB of memory in use. ENERGY: 5300 1787.1205 1114.1227 0.0000 0.0000 -25772.8985 2695.0724 0.0000 0.0000 5228.2059 -14948.3771 296.5289 -14867.2126 -14865.9207 297.7406 3066.6616 -98.6344 56984.3996 153.1789 149.9755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5300 WRITING COORDINATES TO DCD FILE AT STEP 5300 WRITING COORDINATES TO RESTART FILE AT STEP 5300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5300 FINISHED WRITING RESTART VELOCITIES TIMING: 5400 CPU: 364.89, 0.0694/step Wall: 517.615, 0.0926378/step, 0.504361 hours remaining, 14492 kB of memory in use. ENERGY: 5400 1771.7532 1029.3653 0.0000 0.0000 -25817.5690 2868.5276 0.0000 0.0000 5232.0441 -14915.8788 296.7466 -14833.1775 -14837.9392 296.3712 3778.3908 860.3163 56984.3996 -25.0495 -22.0766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5400 WRITING COORDINATES TO DCD FILE AT STEP 5400 WRITING COORDINATES TO RESTART FILE AT STEP 5400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5400 FINISHED WRITING RESTART VELOCITIES TIMING: 5500 CPU: 371.74, 0.0685/step Wall: 526.948, 0.0933275/step, 0.505524 hours remaining, 14492 kB of memory in use. ENERGY: 5500 1799.4798 1120.9104 0.0000 0.0000 -25852.8649 2774.2588 0.0000 0.0000 5250.7220 -14907.4938 297.8060 -14825.2579 -14827.2712 298.9016 2888.9549 367.8899 56984.3996 483.3743 489.9406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES TIMING: 5600 CPU: 378.55, 0.0681/step Wall: 536.094, 0.0914623/step, 0.49288 hours remaining, 14492 kB of memory in use. ENERGY: 5600 1795.5485 1116.2692 0.0000 0.0000 -25975.7466 2859.9853 0.0000 0.0000 5274.8387 -14929.1050 299.1738 -14848.2079 -14844.9660 299.4920 3254.3250 637.9248 56984.3996 397.7530 400.9308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5600 WRITING COORDINATES TO DCD FILE AT STEP 5600 WRITING COORDINATES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART VELOCITIES TIMING: 5700 CPU: 385.41, 0.0686/step Wall: 545.273, 0.0917892/step, 0.492092 hours remaining, 14492 kB of memory in use. ENERGY: 5700 1783.9888 1076.2409 0.0000 0.0000 -25813.4341 2701.2314 0.0000 0.0000 5312.1629 -14939.8102 301.2907 -14859.4488 -14854.5304 298.8619 2597.2182 12.2092 56984.3996 338.6723 337.7737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5700 WRITING COORDINATES TO DCD FILE AT STEP 5700 WRITING COORDINATES TO RESTART FILE AT STEP 5700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5700 FINISHED WRITING RESTART VELOCITIES TIMING: 5800 CPU: 392.34, 0.0693/step Wall: 554.462, 0.0918848/step, 0.490052 hours remaining, 14492 kB of memory in use. ENERGY: 5800 1785.3506 1045.9023 0.0000 0.0000 -25683.6641 2644.0136 0.0000 0.0000 5251.9167 -14956.4809 297.8737 -14875.8463 -14873.8856 298.1295 2597.2178 -197.7277 56984.3996 -219.3138 -221.2979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5800 WRITING COORDINATES TO DCD FILE AT STEP 5800 WRITING COORDINATES TO RESTART FILE AT STEP 5800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5800 FINISHED WRITING RESTART VELOCITIES TIMING: 5900 CPU: 399.18, 0.0684/step Wall: 563.647, 0.0918465/step, 0.487297 hours remaining, 14492 kB of memory in use. ENERGY: 5900 1816.1752 1108.0746 0.0000 0.0000 -25895.6875 2768.6803 0.0000 0.0000 5288.0857 -14914.6717 299.9251 -14833.7632 -14831.8590 298.7545 2765.6424 221.8388 56984.3996 225.3896 228.4074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5900 WRITING COORDINATES TO DCD FILE AT STEP 5900 WRITING COORDINATES TO RESTART FILE AT STEP 5900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5900 FINISHED WRITING RESTART VELOCITIES TIMING: 6000 CPU: 406.02, 0.0684/step Wall: 572.863, 0.0921697/step, 0.486451 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6000 1810.6526 1093.9579 0.0000 0.0000 -25913.1732 2832.5817 0.0000 0.0000 5252.1854 -14923.7956 297.8890 -14842.1122 -14841.6075 298.7165 3016.0746 539.5840 56984.3996 544.4272 541.9522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES TIMING: 6100 CPU: 412.87, 0.0685/step Wall: 582.104, 0.09241/step, 0.485152 hours remaining, 14492 kB of memory in use. ENERGY: 6100 1860.6185 1118.2461 0.0000 0.0000 -25970.0094 2826.1552 0.0000 0.0000 5226.4487 -14938.5409 296.4293 -14855.9022 -14858.5371 297.5266 2936.4901 366.5478 56984.3996 458.6427 464.2969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6100 WRITING COORDINATES TO DCD FILE AT STEP 6100 WRITING COORDINATES TO RESTART FILE AT STEP 6100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6100 FINISHED WRITING RESTART VELOCITIES TIMING: 6200 CPU: 419.89, 0.0702/step Wall: 591.343, 0.0923883/step, 0.482472 hours remaining, 14492 kB of memory in use. ENERGY: 6200 1802.9639 1122.5174 0.0000 0.0000 -25873.2332 2770.8779 0.0000 0.0000 5239.5567 -14937.3173 297.1727 -14855.8155 -14853.7442 297.7596 2768.5444 193.4441 56984.3996 458.4865 458.0786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6200 WRITING COORDINATES TO DCD FILE AT STEP 6200 WRITING COORDINATES TO RESTART FILE AT STEP 6200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6200 FINISHED WRITING RESTART VELOCITIES TIMING: 6300 CPU: 426.82, 0.0693/step Wall: 600.627, 0.0928344/step, 0.482223 hours remaining, 14492 kB of memory in use. ENERGY: 6300 1807.1638 1067.7751 0.0000 0.0000 -25799.6124 2735.3231 0.0000 0.0000 5240.6153 -14948.7350 297.2328 -14866.8869 -14866.8036 298.1155 2552.0545 78.1236 56984.3996 231.1213 225.1845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6300 WRITING COORDINATES TO DCD FILE AT STEP 6300 WRITING COORDINATES TO RESTART FILE AT STEP 6300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6300 FINISHED WRITING RESTART VELOCITIES TIMING: 6400 CPU: 433.72, 0.069/step Wall: 609.851, 0.092247/step, 0.476609 hours remaining, 14492 kB of memory in use. ENERGY: 6400 1855.4689 1132.3517 0.0000 0.0000 -25870.9777 2717.6827 0.0000 0.0000 5220.8040 -14944.6704 296.1091 -14863.3529 -14861.3161 298.2117 2232.8669 -129.8352 56984.3996 -53.0849 -52.5403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6400 WRITING COORDINATES TO DCD FILE AT STEP 6400 WRITING COORDINATES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART VELOCITIES TIMING: 6500 CPU: 440.55, 0.0683/step Wall: 619.158, 0.0930611/step, 0.47823 hours remaining, 14492 kB of memory in use. ENERGY: 6500 1843.3885 1137.2352 0.0000 0.0000 -25874.7691 2707.7725 0.0000 0.0000 5304.2710 -14882.1019 300.8431 -14802.0160 -14796.5264 296.7358 1952.9633 -68.5162 56984.3996 -135.5420 -132.0267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES TIMING: 6600 CPU: 447.42, 0.0687/step Wall: 628.329, 0.0917153/step, 0.468767 hours remaining, 14492 kB of memory in use. ENERGY: 6600 1822.0238 1050.4595 0.0000 0.0000 -25659.2303 2713.5937 0.0000 0.0000 5204.8548 -14868.2984 295.2045 -14788.0754 -14782.0083 298.8075 2291.4744 181.6254 56984.3996 366.7342 364.0626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6600 WRITING COORDINATES TO DCD FILE AT STEP 6600 WRITING COORDINATES TO RESTART FILE AT STEP 6600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6600 FINISHED WRITING RESTART VELOCITIES TIMING: 6700 CPU: 454.29, 0.0687/step Wall: 637.508, 0.0917856/step, 0.466577 hours remaining, 14492 kB of memory in use. ENERGY: 6700 1797.8648 1088.0219 0.0000 0.0000 -25801.4912 2735.3138 0.0000 0.0000 5310.0002 -14870.2904 301.1681 -14789.8764 -14784.0786 298.1893 2888.0935 154.0640 56984.3996 228.8678 228.0748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6700 WRITING COORDINATES TO DCD FILE AT STEP 6700 WRITING COORDINATES TO RESTART FILE AT STEP 6700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6700 FINISHED WRITING RESTART VELOCITIES TIMING: 6800 CPU: 461.09, 0.068/step Wall: 646.733, 0.0922548/step, 0.466399 hours remaining, 14492 kB of memory in use. ENERGY: 6800 1843.3610 1085.9075 0.0000 0.0000 -25960.4425 2906.7381 0.0000 0.0000 5285.9153 -14838.5206 299.8020 -14757.0777 -14754.6662 298.8482 3669.5172 958.2613 56984.3996 379.9406 380.8613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6800 WRITING COORDINATES TO DCD FILE AT STEP 6800 WRITING COORDINATES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART VELOCITIES TIMING: 6900 CPU: 467.97, 0.0688/step Wall: 655.86, 0.0912675/step, 0.458873 hours remaining, 14492 kB of memory in use. ENERGY: 6900 1793.8549 1056.5758 0.0000 0.0000 -25867.5871 2864.1352 0.0000 0.0000 5273.6533 -14879.3678 299.1066 -14798.8341 -14791.9297 299.3768 3272.1620 785.5532 56984.3996 866.1686 871.5237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6900 WRITING COORDINATES TO DCD FILE AT STEP 6900 WRITING COORDINATES TO RESTART FILE AT STEP 6900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6900 FINISHED WRITING RESTART VELOCITIES TIMING: 7000 CPU: 474.74, 0.0677/step Wall: 665.062, 0.0920225/step, 0.460112 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7000 1800.2339 1077.1337 0.0000 0.0000 -25797.5303 2774.9818 0.0000 0.0000 5270.0490 -14875.1320 298.9021 -14792.7520 -14794.1443 299.2427 3182.1520 417.5815 56984.3996 336.3154 338.8397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES TIMING: 7100 CPU: 481.57, 0.0683/step Wall: 674.243, 0.0918127/step, 0.456513 hours remaining, 14492 kB of memory in use. ENERGY: 7100 1831.2111 1106.4168 0.0000 0.0000 -25793.7799 2723.2037 0.0000 0.0000 5237.7099 -14895.2384 297.0680 -14811.9271 -14817.2130 298.9035 3181.3331 82.6075 56984.3996 352.2948 348.6963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7100 WRITING COORDINATES TO DCD FILE AT STEP 7100 WRITING COORDINATES TO RESTART FILE AT STEP 7100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7100 FINISHED WRITING RESTART VELOCITIES TIMING: 7200 CPU: 488.46, 0.0689/step Wall: 683.391, 0.091474/step, 0.452288 hours remaining, 14492 kB of memory in use. ENERGY: 7200 1787.4974 1054.8217 0.0000 0.0000 -25674.1340 2692.4839 0.0000 0.0000 5304.0808 -14835.2502 300.8323 -14752.6588 -14755.8831 299.0691 3185.3971 96.4909 56984.3996 39.9709 41.1394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7200 WRITING COORDINATES TO DCD FILE AT STEP 7200 WRITING COORDINATES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART VELOCITIES TIMING: 7300 CPU: 495.34, 0.0688/step Wall: 692.706, 0.0931539/step, 0.458007 hours remaining, 14492 kB of memory in use. ENERGY: 7300 1782.8544 1043.8777 0.0000 0.0000 -25721.3229 2725.8153 0.0000 0.0000 5371.8122 -14796.9632 304.6739 -14714.9395 -14714.8340 300.5414 3484.1301 255.2372 56984.3996 277.1000 281.4880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7300 WRITING COORDINATES TO DCD FILE AT STEP 7300 WRITING COORDINATES TO RESTART FILE AT STEP 7300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7300 FINISHED WRITING RESTART VELOCITIES TIMING: 7400 CPU: 502.25, 0.0691/step Wall: 702.077, 0.0937107/step, 0.458141 hours remaining, 14492 kB of memory in use. ENERGY: 7400 1792.3058 1092.4446 0.0000 0.0000 -25746.9230 2748.1879 0.0000 0.0000 5327.6277 -14786.3571 302.1678 -14703.9250 -14706.4068 301.3574 3847.2817 312.6323 56984.3996 296.7509 290.8396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7400 WRITING COORDINATES TO DCD FILE AT STEP 7400 WRITING COORDINATES TO RESTART FILE AT STEP 7400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7400 FINISHED WRITING RESTART VELOCITIES TIMING: 7500 CPU: 509.12, 0.0687/step Wall: 711.239, 0.0916158/step, 0.445355 hours remaining, 14492 kB of memory in use. ENERGY: 7500 1812.4023 1077.8588 0.0000 0.0000 -25681.3939 2704.8963 0.0000 0.0000 5266.7204 -14819.5162 298.7134 -14736.2494 -14741.9264 300.2349 3647.0642 150.7184 56984.3996 152.9869 157.0808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES TIMING: 7600 CPU: 516.01, 0.0689/step Wall: 720.518, 0.0927884/step, 0.448477 hours remaining, 14492 kB of memory in use. ENERGY: 7600 1757.9558 1087.5637 0.0000 0.0000 -25797.0442 2808.5557 0.0000 0.0000 5336.1438 -14806.8251 302.6509 -14724.3599 -14727.5527 299.2410 4213.5357 600.2589 56984.3996 213.8082 210.8153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7600 WRITING COORDINATES TO DCD FILE AT STEP 7600 WRITING COORDINATES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART VELOCITIES TIMING: 7700 CPU: 522.89, 0.0688/step Wall: 729.782, 0.0926424/step, 0.445198 hours remaining, 14492 kB of memory in use. ENERGY: 7700 1811.4232 1084.1934 0.0000 0.0000 -25629.0837 2622.3546 0.0000 0.0000 5309.2245 -14801.8880 301.1241 -14716.1680 -14729.6144 302.8209 3378.8238 -253.1243 56984.3996 285.1743 279.4263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7700 WRITING COORDINATES TO DCD FILE AT STEP 7700 WRITING COORDINATES TO RESTART FILE AT STEP 7700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7700 FINISHED WRITING RESTART VELOCITIES TIMING: 7800 CPU: 529.82, 0.0693/step Wall: 739.074, 0.0929205/step, 0.443954 hours remaining, 14492 kB of memory in use. ENERGY: 7800 1766.0795 1086.2566 0.0000 0.0000 -25593.0460 2593.5006 0.0000 0.0000 5348.6419 -14798.5674 303.3597 -14714.7501 -14721.9936 301.4436 3688.2495 -355.3138 56984.3996 -3.1118 0.9906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7800 WRITING COORDINATES TO DCD FILE AT STEP 7800 WRITING COORDINATES TO RESTART FILE AT STEP 7800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7800 FINISHED WRITING RESTART VELOCITIES TIMING: 7900 CPU: 536.75, 0.0693/step Wall: 748.262, 0.0918779/step, 0.43642 hours remaining, 14492 kB of memory in use. ENERGY: 7900 1759.6911 1066.9227 0.0000 0.0000 -25585.5634 2677.6571 0.0000 0.0000 5270.4872 -14810.8053 298.9270 -14727.2159 -14733.0963 300.2926 4119.1509 85.8614 56984.3996 -116.9520 -123.1121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7900 WRITING COORDINATES TO DCD FILE AT STEP 7900 WRITING COORDINATES TO RESTART FILE AT STEP 7900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7900 FINISHED WRITING RESTART VELOCITIES TIMING: 8000 CPU: 543.63, 0.0688/step Wall: 757.609, 0.093471/step, 0.441391 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8000 1752.0530 1116.9295 0.0000 0.0000 -25717.3023 2749.5810 0.0000 0.0000 5286.3391 -14812.3997 299.8261 -14730.0917 -14731.1438 299.1814 4061.3092 372.1596 56984.3996 6.2171 1.6771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES TIMING: 8100 CPU: 550.39, 0.0676/step Wall: 766.872, 0.0926291/step, 0.434842 hours remaining, 14492 kB of memory in use. ENERGY: 8100 1790.4044 1071.3822 0.0000 0.0000 -25662.2559 2713.3863 0.0000 0.0000 5274.7249 -14812.3581 299.1673 -14728.5866 -14734.4669 298.9764 3867.6055 122.7575 56984.3996 184.7305 181.5346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8100 WRITING COORDINATES TO DCD FILE AT STEP 8100 WRITING COORDINATES TO RESTART FILE AT STEP 8100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8100 FINISHED WRITING RESTART VELOCITIES TIMING: 8200 CPU: 557.32, 0.0693/step Wall: 776.15, 0.0927788/step, 0.432968 hours remaining, 14492 kB of memory in use. ENERGY: 8200 1770.0367 1132.9438 0.0000 0.0000 -25610.0907 2630.9036 0.0000 0.0000 5267.8842 -14808.3223 298.7794 -14725.1776 -14729.6088 298.9663 3193.7760 -160.8020 56984.3996 -145.0319 -140.8287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8200 WRITING COORDINATES TO DCD FILE AT STEP 8200 WRITING COORDINATES TO RESTART FILE AT STEP 8200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8200 FINISHED WRITING RESTART VELOCITIES TIMING: 8300 CPU: 564.16, 0.0684/step Wall: 785.558, 0.0940809/step, 0.436431 hours remaining, 14492 kB of memory in use. ENERGY: 8300 1801.8074 1123.5314 0.0000 0.0000 -25710.8300 2712.8686 0.0000 0.0000 5245.3816 -14827.2409 297.5031 -14743.9408 -14748.6995 298.8837 3291.7801 130.3620 56984.3996 -82.3348 -77.6253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8300 WRITING COORDINATES TO DCD FILE AT STEP 8300 WRITING COORDINATES TO RESTART FILE AT STEP 8300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8300 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 6.45249 MAX 6.78293 MSGS: TOTAL 3 MAXC 1 MAXP 3 None LDB: LOAD: AVG 6.45249 MAX 6.57913 MSGS: TOTAL 3 MAXC 1 MAXP 3 Refine TIMING: 8400 CPU: 571.12, 0.0696/step Wall: 795.162, 0.0960452/step, 0.442875 hours remaining, 14492 kB of memory in use. ENERGY: 8400 1794.0780 1104.0790 0.0000 0.0000 -25547.5624 2609.6261 0.0000 0.0000 5232.9691 -14806.8102 296.7991 -14723.2475 -14728.8371 298.7348 2920.1447 -257.9165 56984.3996 -94.7747 -93.6969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8400 WRITING COORDINATES TO DCD FILE AT STEP 8400 WRITING COORDINATES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART VELOCITIES TIMING: 8500 CPU: 578.09, 0.0697/step Wall: 804.402, 0.0924019/step, 0.423509 hours remaining, 14492 kB of memory in use. ENERGY: 8500 1770.9771 1079.0124 0.0000 0.0000 -25597.3077 2684.1834 0.0000 0.0000 5247.4355 -14815.6992 297.6196 -14733.1284 -14735.7186 299.0088 3444.1239 58.9827 56984.3996 -148.6700 -150.3273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE AT STEP 8500 WRITING COORDINATES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART VELOCITIES TIMING: 8600 CPU: 585.01, 0.0692/step Wall: 813.608, 0.0920552/step, 0.419363 hours remaining, 14492 kB of memory in use. ENERGY: 8600 1810.5932 1097.8294 0.0000 0.0000 -25774.4881 2787.7223 0.0000 0.0000 5260.6387 -14817.7045 298.3684 -14733.9966 -14740.3053 300.4761 4012.1743 445.8638 56984.3996 15.2766 23.6417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8600 WRITING COORDINATES TO DCD FILE AT STEP 8600 WRITING COORDINATES TO RESTART FILE AT STEP 8600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8600 FINISHED WRITING RESTART VELOCITIES TIMING: 8700 CPU: 591.92, 0.0691/step Wall: 822.81, 0.0920252/step, 0.416669 hours remaining, 14492 kB of memory in use. ENERGY: 8700 1799.8840 1081.0489 0.0000 0.0000 -25688.8871 2745.9767 0.0000 0.0000 5237.8389 -14824.1385 297.0753 -14740.1253 -14746.5228 301.0206 3642.7391 308.2799 56984.3996 259.9150 264.2504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8700 WRITING COORDINATES TO DCD FILE AT STEP 8700 WRITING COORDINATES TO RESTART FILE AT STEP 8700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8700 FINISHED WRITING RESTART VELOCITIES TIMING: 8800 CPU: 598.96, 0.0704/step Wall: 832.02, 0.0920982/step, 0.414442 hours remaining, 14492 kB of memory in use. ENERGY: 8800 1797.3185 1138.2104 0.0000 0.0000 -25774.8023 2824.4051 0.0000 0.0000 5212.7872 -14802.0811 295.6544 -14718.0607 -14724.2916 300.0032 4315.5776 540.2812 56984.3996 278.7651 267.1074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8800 WRITING COORDINATES TO DCD FILE AT STEP 8800 WRITING COORDINATES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART VELOCITIES TIMING: 8900 CPU: 605.94, 0.0698/step Wall: 841.215, 0.0919436/step, 0.411192 hours remaining, 14492 kB of memory in use. ENERGY: 8900 1773.5672 1139.0111 0.0000 0.0000 -25809.4338 2720.4382 0.0000 0.0000 5362.6779 -14813.7395 304.1558 -14730.9319 -14733.1193 301.5740 3862.5880 -11.8252 56984.3996 212.6427 210.2127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8900 WRITING COORDINATES TO DCD FILE AT STEP 8900 WRITING COORDINATES TO RESTART FILE AT STEP 8900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8900 FINISHED WRITING RESTART VELOCITIES TIMING: 9000 CPU: 612.87, 0.0693/step Wall: 850.381, 0.0916588/step, 0.407372 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9000 1762.1371 1103.6969 0.0000 0.0000 -25743.1552 2717.0756 0.0000 0.0000 5345.7939 -14814.4517 303.1982 -14731.0405 -14736.3262 300.7794 3782.8969 41.6825 56984.3996 -151.4015 -147.4392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES TIMING: 9100 CPU: 619.77, 0.069/step Wall: 859.61, 0.0922953/step, 0.407637 hours remaining, 14492 kB of memory in use. ENERGY: 9100 1745.9808 1118.0956 0.0000 0.0000 -25883.1676 2880.8714 0.0000 0.0000 5282.7405 -14855.4793 299.6220 -14771.6412 -14777.5908 302.8580 4496.8962 780.7909 56984.3996 360.4407 356.7492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9100 WRITING COORDINATES TO DCD FILE AT STEP 9100 WRITING COORDINATES TO RESTART FILE AT STEP 9100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9100 FINISHED WRITING RESTART VELOCITIES TIMING: 9200 CPU: 626.68, 0.0691/step Wall: 868.947, 0.0933689/step, 0.409786 hours remaining, 14492 kB of memory in use. ENERGY: 9200 1762.7472 1103.4828 0.0000 0.0000 -25769.3107 2729.1438 0.0000 0.0000 5309.1650 -14864.7719 301.1207 -14781.6490 -14784.7729 301.1853 4085.8383 105.3740 56984.3996 310.7062 314.7331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9200 WRITING COORDINATES TO DCD FILE AT STEP 9200 WRITING COORDINATES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART VELOCITIES TIMING: 9300 CPU: 633.78, 0.071/step Wall: 878.253, 0.0930578/step, 0.405836 hours remaining, 14492 kB of memory in use. ENERGY: 9300 1795.2653 1079.6939 0.0000 0.0000 -25676.2855 2681.8684 0.0000 0.0000 5236.4832 -14882.9747 296.9984 -14799.6476 -14803.8312 299.1157 3359.0360 -102.4603 56984.3996 -103.6235 -107.4253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9300 WRITING COORDINATES TO DCD FILE AT STEP 9300 WRITING COORDINATES TO RESTART FILE AT STEP 9300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9300 FINISHED WRITING RESTART VELOCITIES TIMING: 9400 CPU: 640.81, 0.0703/step Wall: 887.505, 0.0925256/step, 0.400944 hours remaining, 14492 kB of memory in use. ENERGY: 9400 1774.7709 1135.3306 0.0000 0.0000 -25946.7568 2815.6120 0.0000 0.0000 5347.4943 -14873.5490 303.2946 -14789.7240 -14795.9197 300.3206 3910.1821 364.2923 56984.3996 -21.2207 -20.8308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9400 WRITING COORDINATES TO DCD FILE AT STEP 9400 WRITING COORDINATES TO RESTART FILE AT STEP 9400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9400 FINISHED WRITING RESTART VELOCITIES TIMING: 9500 CPU: 647.68, 0.0687/step Wall: 896.771, 0.0926598/step, 0.398952 hours remaining, 14492 kB of memory in use. ENERGY: 9500 1768.7788 1089.8473 0.0000 0.0000 -25945.1489 2838.7227 0.0000 0.0000 5366.8543 -14880.9458 304.3927 -14797.3808 -14802.0814 302.7712 4273.1547 490.9602 56984.3996 425.8308 422.0407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 WRITING COORDINATES TO DCD FILE AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES TIMING: 9600 CPU: 654.55, 0.0687/step Wall: 905.92, 0.0914866/step, 0.391359 hours remaining, 14492 kB of memory in use. ENERGY: 9600 1763.4091 1132.3240 0.0000 0.0000 -25922.6282 2770.4068 0.0000 0.0000 5373.8245 -14882.6637 304.7880 -14800.5958 -14799.0480 302.3942 3775.1185 141.7886 56984.3996 141.6046 145.0343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9600 WRITING COORDINATES TO DCD FILE AT STEP 9600 WRITING COORDINATES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART VELOCITIES TIMING: 9700 CPU: 661.49, 0.0694/step Wall: 915.107, 0.0918705/step, 0.39045 hours remaining, 14492 kB of memory in use. ENERGY: 9700 1792.5447 1107.6483 0.0000 0.0000 -25768.9222 2714.8350 0.0000 0.0000 5244.2615 -14909.6328 297.4396 -14827.9328 -14825.8242 298.9762 3112.7059 -59.9485 56984.3996 125.7643 118.4348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9700 WRITING COORDINATES TO DCD FILE AT STEP 9700 WRITING COORDINATES TO RESTART FILE AT STEP 9700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9700 FINISHED WRITING RESTART VELOCITIES TIMING: 9800 CPU: 668.37, 0.0688/step Wall: 924.289, 0.0918166/step, 0.38767 hours remaining, 14492 kB of memory in use. ENERGY: 9800 1805.9374 1084.2249 0.0000 0.0000 -25743.3149 2676.4317 0.0000 0.0000 5299.0778 -14877.6430 300.5486 -14794.4400 -14799.3695 298.4258 2956.4120 -185.5944 56984.3996 -265.5006 -262.7394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9800 WRITING COORDINATES TO DCD FILE AT STEP 9800 WRITING COORDINATES TO RESTART FILE AT STEP 9800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9800 FINISHED WRITING RESTART VELOCITIES TIMING: 9900 CPU: 675.25, 0.0688/step Wall: 933.423, 0.0913389/step, 0.383116 hours remaining, 14492 kB of memory in use. ENERGY: 9900 1802.3860 1114.6143 0.0000 0.0000 -25917.0350 2775.9707 0.0000 0.0000 5331.7631 -14892.3009 302.4024 -14808.4710 -14814.1385 300.2762 3361.1374 156.0774 56984.3996 304.2308 307.1703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9900 WRITING COORDINATES TO DCD FILE AT STEP 9900 WRITING COORDINATES TO RESTART FILE AT STEP 9900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9900 FINISHED WRITING RESTART VELOCITIES TIMING: 10000 CPU: 682.11, 0.0686/step Wall: 942.706, 0.0928383/step, 0.386826 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 1811.0982 1122.5446 0.0000 0.0000 -25773.7560 2679.7964 0.0000 0.0000 5272.1708 -14888.1461 299.0225 -14805.0884 -14807.4196 298.8013 3109.8574 -167.3141 56984.3996 56.1227 58.7884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES TIMING: 10100 CPU: 689.06, 0.0695/step Wall: 951.88, 0.0917321/step, 0.379669 hours remaining, 14492 kB of memory in use. ENERGY: 10100 1786.5399 1116.8953 0.0000 0.0000 -25851.7884 2825.3949 0.0000 0.0000 5235.8257 -14887.1326 296.9611 -14804.5529 -14806.0253 299.6179 4049.5406 573.5391 56984.3996 18.3709 19.3516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10100 WRITING COORDINATES TO DCD FILE AT STEP 10100 WRITING COORDINATES TO RESTART FILE AT STEP 10100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10100 FINISHED WRITING RESTART VELOCITIES TIMING: 10200 CPU: 695.98, 0.0692/step Wall: 961.18, 0.0930029/step, 0.382345 hours remaining, 14492 kB of memory in use. ENERGY: 10200 1789.5933 1100.9378 0.0000 0.0000 -25930.8927 2821.0483 0.0000 0.0000 5366.9634 -14852.3499 304.3989 -14767.5018 -14776.6374 300.6875 4043.8484 429.1386 56984.3996 416.7043 414.7207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10200 WRITING COORDINATES TO DCD FILE AT STEP 10200 WRITING COORDINATES TO RESTART FILE AT STEP 10200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10200 FINISHED WRITING RESTART VELOCITIES TIMING: 10300 CPU: 703.07, 0.0709/step Wall: 970.298, 0.0911805/step, 0.37232 hours remaining, 14492 kB of memory in use. ENERGY: 10300 1759.9877 1172.3717 0.0000 0.0000 -25961.1642 2861.4165 0.0000 0.0000 5299.3906 -14867.9978 300.5663 -14786.5881 -14781.3327 302.2097 4073.1708 604.5064 56984.3996 427.8134 426.1304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10300 WRITING COORDINATES TO DCD FILE AT STEP 10300 WRITING COORDINATES TO RESTART FILE AT STEP 10300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10300 FINISHED WRITING RESTART VELOCITIES TIMING: 10400 CPU: 709.99, 0.0692/step Wall: 979.545, 0.0924749/step, 0.375037 hours remaining, 14492 kB of memory in use. ENERGY: 10400 1817.2153 1092.6060 0.0000 0.0000 -25882.4904 2829.7179 0.0000 0.0000 5307.4664 -14835.4848 301.0244 -14751.3591 -14757.2794 299.7037 4077.9862 529.5988 56984.3996 395.8725 397.2549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10400 WRITING COORDINATES TO DCD FILE AT STEP 10400 WRITING COORDINATES TO RESTART FILE AT STEP 10400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10400 FINISHED WRITING RESTART VELOCITIES TIMING: 10500 CPU: 716.99, 0.07/step Wall: 988.736, 0.0919077/step, 0.370184 hours remaining, 14492 kB of memory in use. ENERGY: 10500 1829.1513 1058.5313 0.0000 0.0000 -25815.0944 2830.9283 0.0000 0.0000 5260.7519 -14835.7316 298.3748 -14749.6820 -14762.3646 300.9970 4133.1918 661.5685 56984.3996 500.1793 501.8757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES TIMING: 10600 CPU: 723.95, 0.0696/step Wall: 997.966, 0.0922939/step, 0.369176 hours remaining, 14492 kB of memory in use. ENERGY: 10600 1776.4666 1183.2323 0.0000 0.0000 -25868.2529 2746.4040 0.0000 0.0000 5322.0905 -14840.0595 301.8538 -14757.6382 -14757.1189 300.6036 3632.5100 121.5979 56984.3996 403.7815 404.5875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10600 WRITING COORDINATES TO DCD FILE AT STEP 10600 WRITING COORDINATES TO RESTART FILE AT STEP 10600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10600 FINISHED WRITING RESTART VELOCITIES TIMING: 10700 CPU: 730.85, 0.069/step Wall: 1007.09, 0.0912419/step, 0.362433 hours remaining, 14492 kB of memory in use. ENERGY: 10700 1814.2640 1107.3352 0.0000 0.0000 -25772.2968 2750.4656 0.0000 0.0000 5259.9452 -14840.2868 298.3291 -14756.0088 -14762.7686 301.1845 3327.8281 178.1652 56984.3996 77.4185 83.8202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10700 WRITING COORDINATES TO DCD FILE AT STEP 10700 WRITING COORDINATES TO RESTART FILE AT STEP 10700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10700 FINISHED WRITING RESTART VELOCITIES TIMING: 10800 CPU: 737.77, 0.0692/step Wall: 1016.27, 0.0918308/step, 0.362221 hours remaining, 14492 kB of memory in use. ENERGY: 10800 1783.2042 1083.9636 0.0000 0.0000 -25718.6441 2691.2741 0.0000 0.0000 5291.0372 -14869.1649 300.0925 -14784.2669 -14793.9092 299.2836 3371.5753 -99.2897 56984.3996 -3.1279 -9.7853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10800 WRITING COORDINATES TO DCD FILE AT STEP 10800 WRITING COORDINATES TO RESTART FILE AT STEP 10800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10800 FINISHED WRITING RESTART VELOCITIES TIMING: 10900 CPU: 744.74, 0.0697/step Wall: 1025.46, 0.0918993/step, 0.359939 hours remaining, 14492 kB of memory in use. ENERGY: 10900 1803.4251 1148.0461 0.0000 0.0000 -25997.5529 2828.2589 0.0000 0.0000 5330.9089 -14886.9138 302.3539 -14803.3640 -14806.0390 300.7650 4081.4391 350.2333 56984.3996 452.5498 452.6457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10900 WRITING COORDINATES TO DCD FILE AT STEP 10900 WRITING COORDINATES TO RESTART FILE AT STEP 10900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10900 FINISHED WRITING RESTART VELOCITIES TIMING: 11000 CPU: 751.66, 0.0692/step Wall: 1034.7, 0.092345/step, 0.359119 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11000 1750.0232 1174.2742 0.0000 0.0000 -25832.1944 2750.2684 0.0000 0.0000 5216.9769 -14940.6516 295.8921 -14858.0822 -14858.0906 298.7994 3712.2099 132.1556 56984.3996 376.4491 374.7925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES TIMING: 11100 CPU: 758.48, 0.0682/step Wall: 1043.99, 0.0929559/step, 0.358913 hours remaining, 14492 kB of memory in use. ENERGY: 11100 1820.9328 1106.2540 0.0000 0.0000 -25823.2534 2725.3915 0.0000 0.0000 5243.2089 -14927.4662 297.3799 -14843.0947 -14851.0410 298.5374 3443.2075 -0.5574 56984.3996 -201.0159 -203.1815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11100 WRITING COORDINATES TO DCD FILE AT STEP 11100 WRITING COORDINATES TO RESTART FILE AT STEP 11100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11100 FINISHED WRITING RESTART VELOCITIES TIMING: 11200 CPU: 765.35, 0.0687/step Wall: 1053.23, 0.092347/step, 0.353997 hours remaining, 14492 kB of memory in use. ENERGY: 11200 1770.8886 1099.4862 0.0000 0.0000 -25701.3135 2668.9165 0.0000 0.0000 5206.3733 -14955.6488 295.2906 -14872.5491 -14876.1943 295.4484 3150.6212 -211.7552 56984.3996 -302.7954 -298.7650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11200 WRITING COORDINATES TO DCD FILE AT STEP 11200 WRITING COORDINATES TO RESTART FILE AT STEP 11200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11200 FINISHED WRITING RESTART VELOCITIES TIMING: 11300 CPU: 772.34, 0.0699/step Wall: 1062.44, 0.0920821/step, 0.350423 hours remaining, 14492 kB of memory in use. ENERGY: 11300 1838.6229 1129.3460 0.0000 0.0000 -25925.4701 2766.8476 0.0000 0.0000 5224.5152 -14966.1384 296.3196 -14881.3303 -14889.5156 297.2667 3430.5085 125.8092 56984.3996 -5.6845 -1.7533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11300 WRITING COORDINATES TO DCD FILE AT STEP 11300 WRITING COORDINATES TO RESTART FILE AT STEP 11300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11300 FINISHED WRITING RESTART VELOCITIES TIMING: 11400 CPU: 779.38, 0.0704/step Wall: 1071.77, 0.0933613/step, 0.352698 hours remaining, 14492 kB of memory in use. ENERGY: 11400 1751.9285 1095.6557 0.0000 0.0000 -25759.7687 2670.3871 0.0000 0.0000 5276.0897 -14965.7078 299.2448 -14882.8695 -14883.5320 298.9013 3368.6308 -193.8126 56984.3996 149.5857 147.8886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11400 WRITING COORDINATES TO DCD FILE AT STEP 11400 WRITING COORDINATES TO RESTART FILE AT STEP 11400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11400 FINISHED WRITING RESTART VELOCITIES TIMING: 11500 CPU: 786.45, 0.0707/step Wall: 1081.02, 0.0924487/step, 0.346683 hours remaining, 14492 kB of memory in use. ENERGY: 11500 1802.3427 1116.4500 0.0000 0.0000 -25806.0467 2711.7153 0.0000 0.0000 5232.5388 -14942.9998 296.7747 -14859.0608 -14865.1281 296.3298 3446.5148 -20.5770 56984.3996 -213.3652 -211.9841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 WRITING COORDINATES TO DCD FILE AT STEP 11500 WRITING COORDINATES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART VELOCITIES TIMING: 11600 CPU: 793.47, 0.0702/step Wall: 1090.37, 0.0934922/step, 0.347999 hours remaining, 14492 kB of memory in use. ENERGY: 11600 1745.7108 1105.0800 0.0000 0.0000 -25813.1482 2681.5894 0.0000 0.0000 5271.8815 -15008.8865 299.0061 -14926.7206 -14924.4822 296.7268 3166.1019 -248.5891 56984.3996 83.8941 86.0203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11600 WRITING COORDINATES TO DCD FILE AT STEP 11600 WRITING COORDINATES TO RESTART FILE AT STEP 11600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11600 FINISHED WRITING RESTART VELOCITIES TIMING: 11700 CPU: 800.39, 0.0692/step Wall: 1099.6, 0.0923673/step, 0.341246 hours remaining, 14492 kB of memory in use. ENERGY: 11700 1825.4471 1053.2741 0.0000 0.0000 -25890.8799 2797.0855 0.0000 0.0000 5197.5629 -15017.5102 294.7909 -14932.1714 -14941.6480 295.8409 3775.7825 329.6769 56984.3996 144.7677 144.0075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11700 WRITING COORDINATES TO DCD FILE AT STEP 11700 WRITING COORDINATES TO RESTART FILE AT STEP 11700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11700 FINISHED WRITING RESTART VELOCITIES TIMING: 11800 CPU: 807.42, 0.0703/step Wall: 1108.78, 0.0918086/step, 0.336632 hours remaining, 14492 kB of memory in use. ENERGY: 11800 1826.9035 1117.6134 0.0000 0.0000 -25994.7693 2757.2778 0.0000 0.0000 5267.1589 -15025.8156 298.7382 -14941.3369 -14947.1884 296.4055 3478.2897 -50.7383 56984.3996 61.5377 65.3286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11800 WRITING COORDINATES TO DCD FILE AT STEP 11800 WRITING COORDINATES TO RESTART FILE AT STEP 11800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11800 FINISHED WRITING RESTART VELOCITIES TIMING: 11900 CPU: 814.46, 0.0704/step Wall: 1118.07, 0.0928476/step, 0.337862 hours remaining, 14492 kB of memory in use. ENERGY: 11900 1789.0704 1091.7396 0.0000 0.0000 -25923.3355 2802.0596 0.0000 0.0000 5214.2108 -15026.2551 295.7352 -14940.8790 -14951.0678 297.6376 4301.7589 282.8438 56984.3996 293.7582 296.0444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11900 WRITING COORDINATES TO DCD FILE AT STEP 11900 WRITING COORDINATES TO RESTART FILE AT STEP 11900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11900 FINISHED WRITING RESTART VELOCITIES TIMING: 12000 CPU: 821.32, 0.0686/step Wall: 1127.26, 0.0919268/step, 0.331958 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12000 1795.0089 1103.2497 0.0000 0.0000 -25927.4899 2800.6288 0.0000 0.0000 5229.2486 -14999.3540 296.5881 -14915.9852 -14919.0212 295.7777 4152.6290 336.0546 56984.3996 123.9250 127.0283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES TIMING: 12100 CPU: 828.3, 0.0698/step Wall: 1136.61, 0.0934485/step, 0.334857 hours remaining, 14492 kB of memory in use. ENERGY: 12100 1799.9540 1075.0754 0.0000 0.0000 -25762.7519 2710.1204 0.0000 0.0000 5196.2207 -14981.3813 294.7148 -14897.4632 -14903.4878 296.0360 3519.7919 -37.7621 56984.3996 80.5432 76.0806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12100 WRITING COORDINATES TO DCD FILE AT STEP 12100 WRITING COORDINATES TO RESTART FILE AT STEP 12100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12100 FINISHED WRITING RESTART VELOCITIES TIMING: 12200 CPU: 835.26, 0.0696/step Wall: 1145.83, 0.0922623/step, 0.328044 hours remaining, 14492 kB of memory in use. ENERGY: 12200 1775.6424 1093.2110 0.0000 0.0000 -25869.5471 2783.1414 0.0000 0.0000 5207.4797 -15010.0725 295.3534 -14927.0388 -14928.7468 295.0138 3988.8370 262.2549 56984.3996 208.9666 206.3251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12200 WRITING COORDINATES TO DCD FILE AT STEP 12200 WRITING COORDINATES TO RESTART FILE AT STEP 12200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12200 FINISHED WRITING RESTART VELOCITIES TIMING: 12300 CPU: 842.19, 0.0693/step Wall: 1155.27, 0.0944159/step, 0.333078 hours remaining, 14492 kB of memory in use. ENERGY: 12300 1817.6272 1113.4648 0.0000 0.0000 -25962.8582 2831.0871 0.0000 0.0000 5209.9046 -14990.7745 295.4909 -14906.4302 -14913.3324 295.9902 3986.9057 361.5270 56984.3996 138.3953 138.9433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12300 WRITING COORDINATES TO DCD FILE AT STEP 12300 WRITING COORDINATES TO RESTART FILE AT STEP 12300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12300 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 6.4759 MAX 6.80696 MSGS: TOTAL 3 MAXC 1 MAXP 3 None LDB: LOAD: AVG 6.4759 MAX 6.60473 MSGS: TOTAL 3 MAXC 1 MAXP 3 Refine TIMING: 12400 CPU: 849.16, 0.0697/step Wall: 1164.93, 0.0965496/step, 0.337924 hours remaining, 14492 kB of memory in use. ENERGY: 12400 1792.2170 1064.5889 0.0000 0.0000 -25874.1731 2781.3126 0.0000 0.0000 5260.2334 -14975.8212 298.3454 -14891.3012 -14898.7890 297.4847 3873.8267 226.9425 56984.3996 166.1547 164.6208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12400 WRITING COORDINATES TO DCD FILE AT STEP 12400 WRITING COORDINATES TO RESTART FILE AT STEP 12400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12400 FINISHED WRITING RESTART VELOCITIES TIMING: 12500 CPU: 855.94, 0.0678/step Wall: 1174.05, 0.0911914/step, 0.316637 hours remaining, 14492 kB of memory in use. ENERGY: 12500 1800.0542 1096.2229 0.0000 0.0000 -25872.2019 2799.2299 0.0000 0.0000 5227.3955 -14949.2992 296.4830 -14865.3700 -14869.9600 299.1225 3868.7681 283.0664 56984.3996 251.9519 251.9975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 WRITING COORDINATES TO DCD FILE AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES TIMING: 12600 CPU: 862.87, 0.0693/step Wall: 1183.19, 0.0914514/step, 0.314999 hours remaining, 14492 kB of memory in use. ENERGY: 12600 1785.1480 1076.8461 0.0000 0.0000 -25949.8303 2788.6407 0.0000 0.0000 5346.2007 -14952.9948 303.2213 -14870.2063 -14871.9467 298.0431 3480.0268 211.4038 56984.3996 132.5961 132.1103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12600 WRITING COORDINATES TO DCD FILE AT STEP 12600 WRITING COORDINATES TO RESTART FILE AT STEP 12600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12600 FINISHED WRITING RESTART VELOCITIES TIMING: 12700 CPU: 869.59, 0.0672/step Wall: 1192.38, 0.0918323/step, 0.31376 hours remaining, 14492 kB of memory in use. ENERGY: 12700 1791.8466 1053.6701 0.0000 0.0000 -25842.7434 2711.9240 0.0000 0.0000 5346.8411 -14938.4616 303.2576 -14855.3504 -14857.8917 299.2788 3392.7837 -82.1801 56984.3996 321.9260 317.8267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12700 WRITING COORDINATES TO DCD FILE AT STEP 12700 WRITING COORDINATES TO RESTART FILE AT STEP 12700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12700 FINISHED WRITING RESTART VELOCITIES TIMING: 12800 CPU: 876.31, 0.0672/step Wall: 1201.36, 0.089883/step, 0.304604 hours remaining, 14492 kB of memory in use. ENERGY: 12800 1821.2773 1087.6536 0.0000 0.0000 -25902.5567 2778.2516 0.0000 0.0000 5256.5569 -14958.8173 298.1369 -14876.5781 -14875.3768 298.3499 3426.7804 133.7488 56984.3996 74.8609 73.4211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12800 WRITING COORDINATES TO DCD FILE AT STEP 12800 WRITING COORDINATES TO RESTART FILE AT STEP 12800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12800 FINISHED WRITING RESTART VELOCITIES TIMING: 12900 CPU: 883.13, 0.0682/step Wall: 1210.36, 0.0899911/step, 0.30247 hours remaining, 14492 kB of memory in use. ENERGY: 12900 1806.8364 1124.5324 0.0000 0.0000 -25898.5431 2755.7027 0.0000 0.0000 5224.7555 -14986.7161 296.3332 -14903.9613 -14903.7154 298.2765 2765.3996 -20.6242 56984.3996 62.1389 66.2384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12900 WRITING COORDINATES TO DCD FILE AT STEP 12900 WRITING COORDINATES TO RESTART FILE AT STEP 12900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12900 FINISHED WRITING RESTART VELOCITIES TIMING: 13000 CPU: 889.9, 0.0677/step Wall: 1219.36, 0.0899927/step, 0.299976 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13000 1816.9549 1159.1357 0.0000 0.0000 -26008.6168 2785.0910 0.0000 0.0000 5233.4407 -15013.9944 296.8258 -14931.7460 -14930.0620 297.1795 2918.4604 -44.9920 56984.3996 -28.1893 -34.0521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES TIMING: 13100 CPU: 896.69, 0.0679/step Wall: 1228.53, 0.0916257/step, 0.302874 hours remaining, 14492 kB of memory in use. ENERGY: 13100 1782.2677 1046.2640 0.0000 0.0000 -25761.7698 2713.1429 0.0000 0.0000 5208.8523 -15011.2430 295.4312 -14929.4726 -14927.1241 295.4201 3019.8583 -103.0443 56984.3996 -135.5365 -143.4899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13100 WRITING COORDINATES TO DCD FILE AT STEP 13100 WRITING COORDINATES TO RESTART FILE AT STEP 13100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13100 FINISHED WRITING RESTART VELOCITIES TIMING: 13200 CPU: 903.43, 0.0674/step Wall: 1237.63, 0.091047/step, 0.298432 hours remaining, 14492 kB of memory in use. ENERGY: 13200 1832.5409 1068.8041 0.0000 0.0000 -25919.6841 2785.1606 0.0000 0.0000 5236.1510 -14997.0275 296.9795 -14913.4901 -14917.3951 294.9956 2967.4031 255.2678 56984.3996 -174.2437 -166.8234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13200 WRITING COORDINATES TO DCD FILE AT STEP 13200 WRITING COORDINATES TO RESTART FILE AT STEP 13200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13200 FINISHED WRITING RESTART VELOCITIES TIMING: 13300 CPU: 910.3, 0.0687/step Wall: 1246.81, 0.0917603/step, 0.298221 hours remaining, 14492 kB of memory in use. ENERGY: 13300 1811.4089 1181.3178 0.0000 0.0000 -26015.7691 2813.4613 0.0000 0.0000 5262.3566 -14947.2246 298.4659 -14864.6849 -14864.6184 298.4753 3195.8819 297.9166 56984.3996 187.3157 189.3125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13300 WRITING COORDINATES TO DCD FILE AT STEP 13300 WRITING COORDINATES TO RESTART FILE AT STEP 13300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13300 FINISHED WRITING RESTART VELOCITIES TIMING: 13400 CPU: 917.09, 0.0679/step Wall: 1255.84, 0.0902981/step, 0.29096 hours remaining, 14492 kB of memory in use. ENERGY: 13400 1814.9570 1063.7144 0.0000 0.0000 -25877.7363 2720.8526 0.0000 0.0000 5296.5191 -14981.6931 300.4035 -14898.7657 -14900.0796 298.4280 3108.7584 -135.0526 56984.3996 48.5762 46.4754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13400 WRITING COORDINATES TO DCD FILE AT STEP 13400 WRITING COORDINATES TO RESTART FILE AT STEP 13400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13400 FINISHED WRITING RESTART VELOCITIES TIMING: 13500 CPU: 923.88, 0.0679/step Wall: 1265.01, 0.0917273/step, 0.293018 hours remaining, 14492 kB of memory in use. ENERGY: 13500 1806.4442 1113.2564 0.0000 0.0000 -25886.4895 2766.9648 0.0000 0.0000 5214.5451 -14985.2790 295.7541 -14902.4765 -14902.8572 298.1104 3105.9226 162.2437 56984.3996 -37.7667 -39.3694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES TIMING: 13600 CPU: 930.58, 0.067/step Wall: 1274.15, 0.0914075/step, 0.289457 hours remaining, 14492 kB of memory in use. ENERGY: 13600 1805.9080 1137.8247 0.0000 0.0000 -25869.2680 2735.7814 0.0000 0.0000 5207.6775 -14982.0763 295.3646 -14898.9913 -14900.6944 297.2592 2964.2048 -60.4976 56984.3996 -18.2870 -16.8509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13600 WRITING COORDINATES TO DCD FILE AT STEP 13600 WRITING COORDINATES TO RESTART FILE AT STEP 13600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13600 FINISHED WRITING RESTART VELOCITIES TIMING: 13700 CPU: 937.2, 0.0662/step Wall: 1283.24, 0.0909338/step, 0.285431 hours remaining, 14492 kB of memory in use. ENERGY: 13700 1759.9530 1088.3347 0.0000 0.0000 -25912.0164 2825.0134 0.0000 0.0000 5273.5775 -14965.1378 299.1023 -14882.0258 -14883.7982 297.3269 3540.3657 387.9565 56984.3996 115.8045 120.2412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13700 WRITING COORDINATES TO DCD FILE AT STEP 13700 WRITING COORDINATES TO RESTART FILE AT STEP 13700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13700 FINISHED WRITING RESTART VELOCITIES TIMING: 13800 CPU: 944.01, 0.0681/step Wall: 1292.32, 0.0907747/step, 0.28241 hours remaining, 14492 kB of memory in use. ENERGY: 13800 1855.4601 1095.1972 0.0000 0.0000 -25961.1998 2808.8024 0.0000 0.0000 5230.3639 -14971.3762 296.6513 -14887.6065 -14891.2184 296.9186 3066.9898 305.9304 56984.3996 403.2480 409.8794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13800 WRITING COORDINATES TO DCD FILE AT STEP 13800 WRITING COORDINATES TO RESTART FILE AT STEP 13800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13800 FINISHED WRITING RESTART VELOCITIES TIMING: 13900 CPU: 950.84, 0.0683/step Wall: 1301.48, 0.0916042/step, 0.282446 hours remaining, 14492 kB of memory in use. ENERGY: 13900 1792.2512 1107.1048 0.0000 0.0000 -25860.6727 2673.1283 0.0000 0.0000 5306.6840 -14981.5043 300.9800 -14899.6751 -14897.0762 297.0622 2857.6599 -345.9885 56984.3996 127.4225 125.8205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13900 WRITING COORDINATES TO DCD FILE AT STEP 13900 WRITING COORDINATES TO RESTART FILE AT STEP 13900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13900 FINISHED WRITING RESTART VELOCITIES TIMING: 14000 CPU: 957.62, 0.0678/step Wall: 1310.63, 0.091534/step, 0.279687 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14000 1856.1458 1109.6021 0.0000 0.0000 -25775.4549 2708.7804 0.0000 0.0000 5137.5132 -14963.4134 291.3851 -14879.4059 -14886.0497 295.9420 2812.7269 16.5357 56984.3996 -181.4130 -180.1168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES TIMING: 14100 CPU: 964.33, 0.0671/step Wall: 1319.75, 0.09115/step, 0.275982 hours remaining, 14492 kB of memory in use. ENERGY: 14100 1848.7651 1110.3542 0.0000 0.0000 -25915.2389 2727.4433 0.0000 0.0000 5271.4386 -14957.2378 298.9810 -14873.6909 -14878.8050 294.8671 2904.0918 -40.6932 56984.3996 -31.5215 -26.5218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14100 WRITING COORDINATES TO DCD FILE AT STEP 14100 WRITING COORDINATES TO RESTART FILE AT STEP 14100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14100 FINISHED WRITING RESTART VELOCITIES TIMING: 14200 CPU: 971.18, 0.0685/step Wall: 1328.87, 0.0912567/step, 0.27377 hours remaining, 14492 kB of memory in use. ENERGY: 14200 1823.7229 1138.5742 0.0000 0.0000 -25880.0503 2715.3267 0.0000 0.0000 5243.6442 -14958.7823 297.4045 -14876.8509 -14875.0948 297.8807 2948.4575 -88.6894 56984.3996 246.1624 245.1463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14200 WRITING COORDINATES TO DCD FILE AT STEP 14200 WRITING COORDINATES TO RESTART FILE AT STEP 14200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14200 FINISHED WRITING RESTART VELOCITIES TIMING: 14300 CPU: 977.85, 0.0667/step Wall: 1337.99, 0.0911948/step, 0.271051 hours remaining, 14492 kB of memory in use. ENERGY: 14300 1757.1199 1083.7055 0.0000 0.0000 -25829.8306 2730.2470 0.0000 0.0000 5285.4647 -14973.2935 299.7765 -14892.4093 -14886.9425 296.9353 3232.6092 96.5226 56984.3996 242.1262 235.9082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14300 WRITING COORDINATES TO DCD FILE AT STEP 14300 WRITING COORDINATES TO RESTART FILE AT STEP 14300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14300 FINISHED WRITING RESTART VELOCITIES TIMING: 14400 CPU: 984.5, 0.0665/step Wall: 1347.18, 0.0918543/step, 0.27046 hours remaining, 14492 kB of memory in use. ENERGY: 14400 1787.9748 1070.4282 0.0000 0.0000 -25731.8435 2665.1889 0.0000 0.0000 5244.8280 -14963.4236 297.4717 -14880.9224 -14881.5649 297.2317 2597.5350 -241.4821 56984.3996 95.7587 109.0824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14400 WRITING COORDINATES TO DCD FILE AT STEP 14400 WRITING COORDINATES TO RESTART FILE AT STEP 14400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14400 FINISHED WRITING RESTART VELOCITIES TIMING: 14500 CPU: 991.2, 0.067/step Wall: 1356.23, 0.0905367/step, 0.264065 hours remaining, 14492 kB of memory in use. ENERGY: 14500 1787.2915 1117.3238 0.0000 0.0000 -25720.4054 2674.2558 0.0000 0.0000 5183.9157 -14957.6187 294.0169 -14875.7163 -14875.1958 296.7187 2730.6828 -164.7243 56984.3996 -408.1040 -410.9452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 WRITING COORDINATES TO DCD FILE AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES TIMING: 14600 CPU: 997.95, 0.0675/step Wall: 1365.37, 0.0913909/step, 0.264018 hours remaining, 14492 kB of memory in use. ENERGY: 14600 1791.7419 1109.3043 0.0000 0.0000 -25777.1712 2656.9654 0.0000 0.0000 5265.1881 -14953.9715 298.6264 -14871.5348 -14873.5812 297.0806 2976.6439 -352.8227 56984.3996 -281.6850 -289.2757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14600 WRITING COORDINATES TO DCD FILE AT STEP 14600 WRITING COORDINATES TO RESTART FILE AT STEP 14600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14600 FINISHED WRITING RESTART VELOCITIES TIMING: 14700 CPU: 1004.72, 0.0677/step Wall: 1374.43, 0.0905277/step, 0.25901 hours remaining, 14492 kB of memory in use. ENERGY: 14700 1806.7895 1117.7232 0.0000 0.0000 -26056.3450 2852.8784 0.0000 0.0000 5323.2358 -14955.7182 301.9187 -14873.6967 -14873.1218 298.8271 3738.8985 509.7345 56984.3996 103.9699 104.5413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14700 WRITING COORDINATES TO DCD FILE AT STEP 14700 WRITING COORDINATES TO RESTART FILE AT STEP 14700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14700 FINISHED WRITING RESTART VELOCITIES TIMING: 14800 CPU: 1011.48, 0.0676/step Wall: 1383.54, 0.0911189/step, 0.25817 hours remaining, 14492 kB of memory in use. ENERGY: 14800 1800.3777 1061.2349 0.0000 0.0000 -25845.1488 2720.0388 0.0000 0.0000 5306.5550 -14956.9425 300.9727 -14874.1682 -14876.0627 298.6605 3339.6518 -47.6604 56984.3996 390.5331 392.4415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14800 WRITING COORDINATES TO DCD FILE AT STEP 14800 WRITING COORDINATES TO RESTART FILE AT STEP 14800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14800 FINISHED WRITING RESTART VELOCITIES TIMING: 14900 CPU: 1018.21, 0.0673/step Wall: 1392.62, 0.0908183/step, 0.254796 hours remaining, 14492 kB of memory in use. ENERGY: 14900 1800.4959 1078.7866 0.0000 0.0000 -25761.8866 2693.1631 0.0000 0.0000 5258.1114 -14931.3297 298.2251 -14848.2999 -14852.1536 300.2352 2958.5660 -110.4343 56984.3996 -275.7948 -283.2921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14900 WRITING COORDINATES TO DCD FILE AT STEP 14900 WRITING COORDINATES TO RESTART FILE AT STEP 14900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14900 FINISHED WRITING RESTART VELOCITIES TIMING: 15000 CPU: 1024.92, 0.0671/step Wall: 1401.67, 0.0905067/step, 0.251407 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15000 1801.0150 1092.9865 0.0000 0.0000 -25987.1571 2755.5944 0.0000 0.0000 5388.1665 -14949.3947 305.6014 -14868.9949 -14862.1754 299.6282 2833.7071 -97.7537 56984.3996 -173.9642 -169.7718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES TIMING: 15100 CPU: 1031.65, 0.0673/step Wall: 1410.75, 0.0908103/step, 0.249728 hours remaining, 14492 kB of memory in use. ENERGY: 15100 1852.8870 1048.7164 0.0000 0.0000 -25800.2726 2641.2821 0.0000 0.0000 5298.6565 -14958.7306 300.5247 -14876.8877 -14874.8563 300.8221 2042.7179 -559.1176 56984.3996 -5.7825 -4.9181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15100 WRITING COORDINATES TO DCD FILE AT STEP 15100 WRITING COORDINATES TO RESTART FILE AT STEP 15100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15100 FINISHED WRITING RESTART VELOCITIES TIMING: 15200 CPU: 1038.33, 0.0668/step Wall: 1419.86, 0.0910581/step, 0.247881 hours remaining, 14492 kB of memory in use. ENERGY: 15200 1824.6242 1093.0304 0.0000 0.0000 -25768.7529 2641.9610 0.0000 0.0000 5239.7667 -14969.3706 297.1846 -14888.3105 -14885.3989 297.5939 2297.9204 -441.2209 56984.3996 -389.6233 -397.2359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15200 WRITING COORDINATES TO DCD FILE AT STEP 15200 WRITING COORDINATES TO RESTART FILE AT STEP 15200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15200 FINISHED WRITING RESTART VELOCITIES TIMING: 15300 CPU: 1045.06, 0.0673/step Wall: 1429.08, 0.0922055/step, 0.248443 hours remaining, 14492 kB of memory in use. ENERGY: 15300 1815.9597 1052.1794 0.0000 0.0000 -25800.2301 2681.3015 0.0000 0.0000 5254.0967 -14996.6928 297.9974 -14916.1339 -14911.7010 297.0998 1934.8465 -313.7901 56984.3996 -203.9654 -204.1925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15300 WRITING COORDINATES TO DCD FILE AT STEP 15300 WRITING COORDINATES TO RESTART FILE AT STEP 15300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15300 FINISHED WRITING RESTART VELOCITIES TIMING: 15400 CPU: 1051.73, 0.0667/step Wall: 1438.17, 0.0909728/step, 0.242594 hours remaining, 14492 kB of memory in use. ENERGY: 15400 1839.4130 1063.3963 0.0000 0.0000 -25835.8135 2701.0945 0.0000 0.0000 5233.3524 -14998.5573 296.8208 -14918.3339 -14911.7702 298.0509 1704.4503 -176.0233 56984.3996 -263.9128 -251.6791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15400 WRITING COORDINATES TO DCD FILE AT STEP 15400 WRITING COORDINATES TO RESTART FILE AT STEP 15400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15400 FINISHED WRITING RESTART VELOCITIES TIMING: 15500 CPU: 1058.3, 0.0657/step Wall: 1447.25, 0.0907356/step, 0.239441 hours remaining, 14492 kB of memory in use. ENERGY: 15500 1823.9356 1160.4700 0.0000 0.0000 -26090.2053 2880.2309 0.0000 0.0000 5235.8071 -14989.7617 296.9600 -14909.7167 -14901.3370 299.4144 2342.8723 529.4433 56984.3996 262.6363 263.3728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING COORDINATES TO DCD FILE AT STEP 15500 WRITING COORDINATES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART VELOCITIES TIMING: 15600 CPU: 1064.97, 0.0667/step Wall: 1456.43, 0.0918582/step, 0.239852 hours remaining, 14492 kB of memory in use. ENERGY: 15600 1858.9033 1019.9082 0.0000 0.0000 -25908.4066 2783.4147 0.0000 0.0000 5225.4860 -15020.6944 296.3747 -14939.6103 -14935.0669 298.3972 2487.1711 182.7097 56984.3996 283.0105 285.6423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15600 WRITING COORDINATES TO DCD FILE AT STEP 15600 WRITING COORDINATES TO RESTART FILE AT STEP 15600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15600 FINISHED WRITING RESTART VELOCITIES TIMING: 15700 CPU: 1071.61, 0.0664/step Wall: 1465.55, 0.0912085/step, 0.235622 hours remaining, 14492 kB of memory in use. ENERGY: 15700 1854.3543 1063.1927 0.0000 0.0000 -25956.4246 2768.7596 0.0000 0.0000 5249.2953 -15020.8227 297.7251 -14939.9801 -14935.6470 297.4967 2211.9749 95.3981 56984.3996 132.6782 130.6187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15700 WRITING COORDINATES TO DCD FILE AT STEP 15700 WRITING COORDINATES TO RESTART FILE AT STEP 15700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15700 FINISHED WRITING RESTART VELOCITIES TIMING: 15800 CPU: 1078.39, 0.0678/step Wall: 1474.77, 0.0921261/step, 0.235433 hours remaining, 14492 kB of memory in use. ENERGY: 15800 1836.6904 1144.9286 0.0000 0.0000 -25978.9399 2756.1735 0.0000 0.0000 5256.1907 -14984.9565 298.1161 -14904.4217 -14899.0422 298.2924 1979.8371 37.6220 56984.3996 236.0462 232.1451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15800 WRITING COORDINATES TO DCD FILE AT STEP 15800 WRITING COORDINATES TO RESTART FILE AT STEP 15800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15800 FINISHED WRITING RESTART VELOCITIES TIMING: 15900 CPU: 1085.07, 0.0668/step Wall: 1483.91, 0.0914236/step, 0.231099 hours remaining, 14492 kB of memory in use. ENERGY: 15900 1797.6290 1106.6406 0.0000 0.0000 -25872.3016 2683.3272 0.0000 0.0000 5297.8627 -14986.8421 300.4797 -14908.1500 -14897.1562 296.9097 1696.0750 -295.0281 56984.3996 -94.0181 -95.4346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15900 WRITING COORDINATES TO DCD FILE AT STEP 15900 WRITING COORDINATES TO RESTART FILE AT STEP 15900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15900 FINISHED WRITING RESTART VELOCITIES TIMING: 16000 CPU: 1091.76, 0.0669/step Wall: 1493.03, 0.091209/step, 0.228023 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16000 1841.2595 1071.0807 0.0000 0.0000 -25760.8697 2650.2594 0.0000 0.0000 5195.9078 -15002.3624 294.6971 -14922.0828 -14916.7761 296.3199 1605.9706 -389.3978 56984.3996 -212.7418 -210.9937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES TIMING: 16100 CPU: 1098.46, 0.067/step Wall: 1502.14, 0.0910629/step, 0.225128 hours remaining, 14492 kB of memory in use. ENERGY: 16100 1870.7811 1124.8634 0.0000 0.0000 -25906.8790 2704.3457 0.0000 0.0000 5208.3731 -14998.5157 295.4041 -14918.2580 -14911.9237 297.2195 1609.7242 -220.0012 56984.3996 -39.6777 -37.9399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16100 WRITING COORDINATES TO DCD FILE AT STEP 16100 WRITING COORDINATES TO RESTART FILE AT STEP 16100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16100 FINISHED WRITING RESTART VELOCITIES TIMING: 16200 CPU: 1105.21, 0.0675/step Wall: 1511.35, 0.0921635/step, 0.225288 hours remaining, 14492 kB of memory in use. ENERGY: 16200 1856.1647 1079.7741 0.0000 0.0000 -25949.4121 2804.6269 0.0000 0.0000 5211.8578 -14996.9887 295.6017 -14915.1754 -14915.6784 297.3632 2099.6602 317.1617 56984.3996 -46.8361 -45.1799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16200 WRITING COORDINATES TO DCD FILE AT STEP 16200 WRITING COORDINATES TO RESTART FILE AT STEP 16200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16200 FINISHED WRITING RESTART VELOCITIES TIMING: 16300 CPU: 1111.87, 0.0666/step Wall: 1520.94, 0.0958258/step, 0.231579 hours remaining, 14492 kB of memory in use. ENERGY: 16300 1843.6800 1101.3882 0.0000 0.0000 -25968.8953 2848.7705 0.0000 0.0000 5176.8079 -14998.2489 293.6138 -14918.3990 -14910.8835 299.1056 2372.3211 508.8944 56984.3996 284.5083 287.0359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16300 WRITING COORDINATES TO DCD FILE AT STEP 16300 WRITING COORDINATES TO RESTART FILE AT STEP 16300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16300 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 6.48386 MAX 6.75334 MSGS: TOTAL 3 MAXC 1 MAXP 3 None LDB: LOAD: AVG 6.48386 MAX 6.61234 MSGS: TOTAL 3 MAXC 1 MAXP 3 Refine TIMING: 16400 CPU: 1118.61, 0.0674/step Wall: 1530.41, 0.0947826/step, 0.226425 hours remaining, 14492 kB of memory in use. ENERGY: 16400 1891.1403 1118.3788 0.0000 0.0000 -26080.6122 2852.1091 0.0000 0.0000 5221.2888 -14997.6952 296.1366 -14916.4543 -14913.6661 297.2889 2054.5759 409.7542 56984.3996 444.9710 452.0535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16400 WRITING COORDINATES TO DCD FILE AT STEP 16400 WRITING COORDINATES TO RESTART FILE AT STEP 16400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16400 FINISHED WRITING RESTART VELOCITIES TIMING: 16500 CPU: 1125.24, 0.0663/step Wall: 1539.69, 0.0927374/step, 0.218963 hours remaining, 14492 kB of memory in use. ENERGY: 16500 1807.5791 1078.5640 0.0000 0.0000 -25892.9216 2717.8582 0.0000 0.0000 5296.1809 -14992.7393 300.3843 -14913.5712 -14903.2732 297.1307 1680.3745 -78.6925 56984.3996 432.0695 432.4246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE AT STEP 16500 WRITING COORDINATES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART VELOCITIES TIMING: 16600 CPU: 1131.93, 0.0669/step Wall: 1548.85, 0.091637/step, 0.21382 hours remaining, 14492 kB of memory in use. ENERGY: 16600 1839.1950 1091.2658 0.0000 0.0000 -25986.0638 2812.0030 0.0000 0.0000 5231.1626 -15012.4374 296.6966 -14931.9712 -14925.3209 298.6740 2423.4381 269.0086 56984.3996 87.7723 85.6733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16600 WRITING COORDINATES TO DCD FILE AT STEP 16600 WRITING COORDINATES TO RESTART FILE AT STEP 16600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16600 FINISHED WRITING RESTART VELOCITIES TIMING: 16700 CPU: 1138.54, 0.0661/step Wall: 1558.06, 0.0920956/step, 0.212332 hours remaining, 14492 kB of memory in use. ENERGY: 16700 1832.0994 1129.5500 0.0000 0.0000 -26076.3205 2831.6191 0.0000 0.0000 5254.3179 -15028.7342 298.0099 -14947.8429 -14943.0180 296.2508 2748.6720 279.8533 56984.3996 321.5525 316.4178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16700 WRITING COORDINATES TO DCD FILE AT STEP 16700 WRITING COORDINATES TO RESTART FILE AT STEP 16700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16700 FINISHED WRITING RESTART VELOCITIES TIMING: 16800 CPU: 1145.13, 0.0659/step Wall: 1567.25, 0.0918976/step, 0.209322 hours remaining, 14492 kB of memory in use. ENERGY: 16800 1834.3847 1061.2653 0.0000 0.0000 -25956.5587 2768.6096 0.0000 0.0000 5246.9223 -15045.3769 297.5905 -14963.0175 -14964.0723 297.3596 2549.4025 45.3296 56984.3996 465.9560 464.0199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16800 WRITING COORDINATES TO DCD FILE AT STEP 16800 WRITING COORDINATES TO RESTART FILE AT STEP 16800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16800 FINISHED WRITING RESTART VELOCITIES TIMING: 16900 CPU: 1151.72, 0.0659/step Wall: 1576.43, 0.0918037/step, 0.206558 hours remaining, 14492 kB of memory in use. ENERGY: 16900 1773.9206 1118.4069 0.0000 0.0000 -26040.4801 2808.4507 0.0000 0.0000 5285.0545 -15054.6476 299.7532 -14973.7024 -14970.8487 296.3686 2834.4771 178.4282 56984.3996 161.7009 163.8021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16900 WRITING COORDINATES TO DCD FILE AT STEP 16900 WRITING COORDINATES TO RESTART FILE AT STEP 16900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16900 FINISHED WRITING RESTART VELOCITIES TIMING: 17000 CPU: 1158.46, 0.0674/step Wall: 1585.62, 0.0919115/step, 0.204248 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17000 1798.0575 1053.2994 0.0000 0.0000 -25973.4070 2789.7872 0.0000 0.0000 5212.1527 -15120.1102 295.6184 -15038.9206 -15037.1200 296.0059 2891.7191 155.4114 56984.3996 254.0341 254.7281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES TIMING: 17100 CPU: 1165.21, 0.0675/step Wall: 1594.81, 0.0919017/step, 0.201673 hours remaining, 14492 kB of memory in use. ENERGY: 17100 1776.5149 1106.0297 0.0000 0.0000 -25919.0422 2670.2257 0.0000 0.0000 5272.3421 -15093.9298 299.0322 -15013.3942 -15010.0902 295.8881 2342.6490 -414.0092 56984.3996 -66.6278 -65.5760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17100 WRITING COORDINATES TO DCD FILE AT STEP 17100 WRITING COORDINATES TO RESTART FILE AT STEP 17100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17100 FINISHED WRITING RESTART VELOCITIES TIMING: 17200 CPU: 1171.83, 0.0662/step Wall: 1603.99, 0.0918107/step, 0.198923 hours remaining, 14492 kB of memory in use. ENERGY: 17200 1848.8290 1097.3346 0.0000 0.0000 -25885.3434 2706.8110 0.0000 0.0000 5126.7206 -15105.6482 290.7730 -15023.3103 -15026.5225 295.6069 2288.8696 -194.3893 56984.3996 -27.6601 -33.2278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17200 WRITING COORDINATES TO DCD FILE AT STEP 17200 WRITING COORDINATES TO RESTART FILE AT STEP 17200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17200 FINISHED WRITING RESTART VELOCITIES TIMING: 17300 CPU: 1178.44, 0.0661/step Wall: 1613.41, 0.0942035/step, 0.201491 hours remaining, 14492 kB of memory in use. ENERGY: 17300 1803.6605 1044.7994 0.0000 0.0000 -25904.6368 2747.0244 0.0000 0.0000 5207.7094 -15101.4431 295.3664 -15021.3798 -15016.2599 295.1010 2486.1289 -7.4365 56984.3996 -267.4215 -265.8116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17300 WRITING COORDINATES TO DCD FILE AT STEP 17300 WRITING COORDINATES TO RESTART FILE AT STEP 17300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17300 FINISHED WRITING RESTART VELOCITIES TIMING: 17400 CPU: 1185.1, 0.0666/step Wall: 1622.57, 0.0915676/step, 0.193309 hours remaining, 14492 kB of memory in use. ENERGY: 17400 1821.8670 1083.6757 0.0000 0.0000 -25836.8106 2765.3203 0.0000 0.0000 5111.1521 -15054.7954 289.8900 -14973.0513 -14974.5915 294.2184 2422.4427 208.1926 56984.3996 180.8899 177.1339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17400 WRITING COORDINATES TO DCD FILE AT STEP 17400 WRITING COORDINATES TO RESTART FILE AT STEP 17400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17400 FINISHED WRITING RESTART VELOCITIES TIMING: 17500 CPU: 1191.73, 0.0663/step Wall: 1631.83, 0.0926071/step, 0.192931 hours remaining, 14492 kB of memory in use. ENERGY: 17500 1810.9549 1139.4393 0.0000 0.0000 -25813.6258 2640.4904 0.0000 0.0000 5195.3117 -15027.4296 294.6633 -14947.7768 -14942.8497 294.4979 1923.4409 -399.1041 56984.3996 -104.9480 -108.3238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 WRITING COORDINATES TO DCD FILE AT STEP 17500 WRITING COORDINATES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART VELOCITIES TIMING: 17600 CPU: 1198.46, 0.0673/step Wall: 1641.01, 0.0917869/step, 0.188673 hours remaining, 14492 kB of memory in use. ENERGY: 17600 1808.7138 1077.3616 0.0000 0.0000 -25819.5404 2615.3413 0.0000 0.0000 5223.5901 -15094.5335 296.2671 -15014.7560 -15010.3564 295.0180 1594.6244 -621.6637 56984.3996 -494.5278 -490.2680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17600 WRITING COORDINATES TO DCD FILE AT STEP 17600 WRITING COORDINATES TO RESTART FILE AT STEP 17600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17600 FINISHED WRITING RESTART VELOCITIES TIMING: 17700 CPU: 1205.14, 0.0668/step Wall: 1650.18, 0.0917111/step, 0.18597 hours remaining, 14492 kB of memory in use. ENERGY: 17700 1821.7015 1131.7724 0.0000 0.0000 -26035.7557 2820.8290 0.0000 0.0000 5134.2350 -15127.2177 291.1992 -15046.2265 -15045.2136 295.4560 2545.3490 278.8005 56984.3996 -123.2414 -119.8332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17700 WRITING COORDINATES TO DCD FILE AT STEP 17700 WRITING COORDINATES TO RESTART FILE AT STEP 17700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17700 FINISHED WRITING RESTART VELOCITIES TIMING: 17800 CPU: 1211.74, 0.066/step Wall: 1659.41, 0.0922748/step, 0.18455 hours remaining, 14492 kB of memory in use. ENERGY: 17800 1779.6973 1152.7657 0.0000 0.0000 -26018.9183 2737.3916 0.0000 0.0000 5222.3448 -15126.7189 296.1965 -15047.6804 -15038.4988 293.5724 1882.5803 -162.2900 56984.3996 257.8990 257.5992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17800 WRITING COORDINATES TO DCD FILE AT STEP 17800 WRITING COORDINATES TO RESTART FILE AT STEP 17800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17800 FINISHED WRITING RESTART VELOCITIES TIMING: 17900 CPU: 1218.42, 0.0668/step Wall: 1668.58, 0.0916994/step, 0.180852 hours remaining, 14492 kB of memory in use. ENERGY: 17900 1850.1838 1102.7960 0.0000 0.0000 -25873.5015 2735.3558 0.0000 0.0000 5065.2992 -15119.8668 287.2893 -15037.9781 -15040.6421 293.4429 1826.4834 -58.6490 56984.3996 -16.5518 -15.8093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17900 WRITING COORDINATES TO DCD FILE AT STEP 17900 WRITING COORDINATES TO RESTART FILE AT STEP 17900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17900 FINISHED WRITING RESTART VELOCITIES TIMING: 18000 CPU: 1225.05, 0.0663/step Wall: 1677.79, 0.0920762/step, 0.179037 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18000 1818.6794 1079.0793 0.0000 0.0000 -25935.1988 2738.7276 0.0000 0.0000 5149.9848 -15148.7277 292.0924 -15068.1619 -15066.9322 293.0415 1918.6575 -126.7319 56984.3996 -326.5090 -323.0452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES TIMING: 18100 CPU: 1231.8, 0.0675/step Wall: 1686.93, 0.0914539/step, 0.175287 hours remaining, 14492 kB of memory in use. ENERGY: 18100 1799.1110 1088.3996 0.0000 0.0000 -25892.0983 2720.9752 0.0000 0.0000 5119.1273 -15164.4852 290.3423 -15085.4300 -15077.2545 292.1022 1827.1055 -230.4584 56984.3996 -225.8615 -224.0648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18100 WRITING COORDINATES TO DCD FILE AT STEP 18100 WRITING COORDINATES TO RESTART FILE AT STEP 18100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18100 FINISHED WRITING RESTART VELOCITIES TIMING: 18200 CPU: 1238.35, 0.0655/step Wall: 1696.13, 0.0919951/step, 0.173768 hours remaining, 14492 kB of memory in use. ENERGY: 18200 1836.0034 1087.1414 0.0000 0.0000 -25952.0429 2756.4568 0.0000 0.0000 5146.2573 -15126.1840 291.8810 -15045.8118 -15043.2345 294.3266 2096.9421 -21.2918 56984.3996 -187.9791 -183.3197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18200 WRITING COORDINATES TO DCD FILE AT STEP 18200 WRITING COORDINATES TO RESTART FILE AT STEP 18200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18200 FINISHED WRITING RESTART VELOCITIES TIMING: 18300 CPU: 1245, 0.0665/step Wall: 1705.48, 0.0934814/step, 0.173979 hours remaining, 14492 kB of memory in use. ENERGY: 18300 1808.6042 1097.0506 0.0000 0.0000 -25942.1018 2699.0310 0.0000 0.0000 5225.9751 -15111.4409 296.4024 -15031.5437 -15027.4947 294.8137 2021.4529 -261.8525 56984.3996 -48.1554 -51.8905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18300 WRITING COORDINATES TO DCD FILE AT STEP 18300 WRITING COORDINATES TO RESTART FILE AT STEP 18300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18300 FINISHED WRITING RESTART VELOCITIES TIMING: 18400 CPU: 1251.56, 0.0656/step Wall: 1714.66, 0.0917743/step, 0.168253 hours remaining, 14492 kB of memory in use. ENERGY: 18400 1838.6206 1066.0648 0.0000 0.0000 -25995.0822 2798.5539 0.0000 0.0000 5161.4728 -15130.3702 292.7440 -15048.7014 -15051.2827 293.5620 2705.1837 151.1438 56984.3996 106.9127 105.9995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18400 WRITING COORDINATES TO DCD FILE AT STEP 18400 WRITING COORDINATES TO RESTART FILE AT STEP 18400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18400 FINISHED WRITING RESTART VELOCITIES TIMING: 18500 CPU: 1258.25, 0.0669/step Wall: 1723.87, 0.092164/step, 0.166407 hours remaining, 14492 kB of memory in use. ENERGY: 18500 1813.4754 1059.1677 0.0000 0.0000 -25791.6774 2647.3687 0.0000 0.0000 5162.4583 -15109.2073 292.7999 -15029.7185 -15025.0570 292.0964 1826.7198 -481.1815 56984.3996 -181.7493 -180.4064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES TIMING: 18600 CPU: 1264.93, 0.0668/step Wall: 1733.07, 0.0919302/step, 0.163431 hours remaining, 14492 kB of memory in use. ENERGY: 18600 1797.2748 1108.6118 0.0000 0.0000 -26016.5116 2744.9131 0.0000 0.0000 5235.9179 -15129.7940 296.9663 -15049.9992 -15044.2603 294.1380 2378.4870 -199.0059 56984.3996 -87.0261 -94.0186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18600 WRITING COORDINATES TO DCD FILE AT STEP 18600 WRITING COORDINATES TO RESTART FILE AT STEP 18600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18600 FINISHED WRITING RESTART VELOCITIES TIMING: 18700 CPU: 1271.55, 0.0662/step Wall: 1742.24, 0.0917222/step, 0.160514 hours remaining, 14492 kB of memory in use. ENERGY: 18700 1836.0034 1068.5975 0.0000 0.0000 -26004.6834 2830.1867 0.0000 0.0000 5165.7204 -15104.1754 292.9849 -15023.5904 -15020.8769 294.7412 2519.5386 252.2108 56984.3996 -161.5750 -159.1902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18700 WRITING COORDINATES TO DCD FILE AT STEP 18700 WRITING COORDINATES TO RESTART FILE AT STEP 18700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18700 FINISHED WRITING RESTART VELOCITIES TIMING: 18800 CPU: 1278.32, 0.0677/step Wall: 1751.48, 0.0923853/step, 0.159108 hours remaining, 14492 kB of memory in use. ENERGY: 18800 1797.2838 1079.1730 0.0000 0.0000 -25941.7415 2782.5357 0.0000 0.0000 5176.0337 -15106.7153 293.5699 -15025.8663 -15023.2834 295.2968 2688.7127 118.4840 56984.3996 166.9341 169.0968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18800 WRITING COORDINATES TO DCD FILE AT STEP 18800 WRITING COORDINATES TO RESTART FILE AT STEP 18800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18800 FINISHED WRITING RESTART VELOCITIES TIMING: 18900 CPU: 1285.13, 0.0681/step Wall: 1760.63, 0.0915471/step, 0.155122 hours remaining, 14492 kB of memory in use. ENERGY: 18900 1810.5824 1109.1182 0.0000 0.0000 -26020.9182 2786.1414 0.0000 0.0000 5208.0502 -15107.0260 295.3858 -15025.7696 -15024.7239 293.1043 2609.2645 37.9333 56984.3996 68.5316 70.9095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18900 WRITING COORDINATES TO DCD FILE AT STEP 18900 WRITING COORDINATES TO RESTART FILE AT STEP 18900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18900 FINISHED WRITING RESTART VELOCITIES TIMING: 19000 CPU: 1291.84, 0.0671/step Wall: 1769.95, 0.0931656/step, 0.155276 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19000 1821.1977 1121.1647 0.0000 0.0000 -26022.5273 2735.4183 0.0000 0.0000 5253.7129 -15091.0338 297.9756 -15011.0505 -15005.4054 295.1238 2440.8678 -154.9564 56984.3996 -6.6291 -5.4015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 WRITING COORDINATES TO DCD FILE AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES TIMING: 19100 CPU: 1298.5, 0.0666/step Wall: 1779.17, 0.0921909/step, 0.151091 hours remaining, 14492 kB of memory in use. ENERGY: 19100 1848.1418 1052.0687 0.0000 0.0000 -25970.2573 2758.3802 0.0000 0.0000 5218.4481 -15093.2184 295.9755 -15012.4419 -15009.9684 294.4879 2323.1319 43.5609 56984.3996 129.0024 128.8418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19100 WRITING COORDINATES TO DCD FILE AT STEP 19100 WRITING COORDINATES TO RESTART FILE AT STEP 19100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19100 FINISHED WRITING RESTART VELOCITIES TIMING: 19200 CPU: 1305.14, 0.0664/step Wall: 1788.37, 0.0920726/step, 0.148339 hours remaining, 14492 kB of memory in use. ENERGY: 19200 1827.4412 1108.2024 0.0000 0.0000 -26035.2071 2805.7865 0.0000 0.0000 5210.3503 -15083.4266 295.5162 -15002.5705 -15001.1916 294.5008 2206.0605 198.9801 56984.3996 187.0229 192.5857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19200 WRITING COORDINATES TO DCD FILE AT STEP 19200 WRITING COORDINATES TO RESTART FILE AT STEP 19200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19200 FINISHED WRITING RESTART VELOCITIES TIMING: 19300 CPU: 1311.87, 0.0673/step Wall: 1797.54, 0.0916743/step, 0.145151 hours remaining, 14492 kB of memory in use. ENERGY: 19300 1780.2639 1108.4240 0.0000 0.0000 -26130.3470 2891.6376 0.0000 0.0000 5257.1427 -15092.8789 298.1701 -15013.3778 -15005.5208 296.6412 2661.5500 569.1623 56984.3996 311.2016 313.5364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19300 WRITING COORDINATES TO DCD FILE AT STEP 19300 WRITING COORDINATES TO RESTART FILE AT STEP 19300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19300 FINISHED WRITING RESTART VELOCITIES TIMING: 19400 CPU: 1318.56, 0.0669/step Wall: 1806.77, 0.0922901/step, 0.143562 hours remaining, 14492 kB of memory in use. ENERGY: 19400 1809.8111 1088.8429 0.0000 0.0000 -26124.8709 2878.0306 0.0000 0.0000 5256.5859 -15091.6005 298.1386 -15011.7341 -15004.0509 295.9354 2273.9561 484.9387 56984.3996 664.8079 671.4604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19400 WRITING COORDINATES TO DCD FILE AT STEP 19400 WRITING COORDINATES TO RESTART FILE AT STEP 19400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19400 FINISHED WRITING RESTART VELOCITIES TIMING: 19500 CPU: 1325.19, 0.0663/step Wall: 1816, 0.0923191/step, 0.141043 hours remaining, 14492 kB of memory in use. ENERGY: 19500 1814.7527 1046.2637 0.0000 0.0000 -26134.8474 2920.5475 0.0000 0.0000 5237.7199 -15115.5636 297.0685 -15035.1439 -15029.4108 297.1043 2902.3233 712.9562 56984.3996 464.4745 469.1112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE AT STEP 19500 WRITING COORDINATES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART VELOCITIES TIMING: 19600 CPU: 1331.95, 0.0676/step Wall: 1825.37, 0.093649/step, 0.140473 hours remaining, 14492 kB of memory in use. ENERGY: 19600 1817.5710 1133.3309 0.0000 0.0000 -25901.3301 2649.3848 0.0000 0.0000 5199.5701 -15101.4733 294.9048 -15022.3641 -15012.9715 295.5137 1733.1924 -581.6231 56984.3996 113.8720 114.2880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19600 WRITING COORDINATES TO DCD FILE AT STEP 19600 WRITING COORDINATES TO RESTART FILE AT STEP 19600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19600 FINISHED WRITING RESTART VELOCITIES TIMING: 19700 CPU: 1338.66, 0.0671/step Wall: 1834.68, 0.0931614/step, 0.137154 hours remaining, 14492 kB of memory in use. ENERGY: 19700 1817.3623 1088.6728 0.0000 0.0000 -25782.4554 2648.7007 0.0000 0.0000 5121.4733 -15106.2463 290.4754 -15025.6541 -15023.6251 291.8381 1712.1137 -474.3954 56984.3996 -669.4763 -667.4513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19700 WRITING COORDINATES TO DCD FILE AT STEP 19700 WRITING COORDINATES TO RESTART FILE AT STEP 19700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19700 FINISHED WRITING RESTART VELOCITIES TIMING: 19800 CPU: 1345.36, 0.067/step Wall: 1843.88, 0.091929/step, 0.132786 hours remaining, 14492 kB of memory in use. ENERGY: 19800 1801.9984 1131.8469 0.0000 0.0000 -26008.3739 2718.3240 0.0000 0.0000 5251.8422 -15104.3623 297.8695 -15024.2001 -15018.5602 292.5566 2298.8555 -315.7812 56984.3996 92.7796 88.6759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19800 WRITING COORDINATES TO DCD FILE AT STEP 19800 WRITING COORDINATES TO RESTART FILE AT STEP 19800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19800 FINISHED WRITING RESTART VELOCITIES TIMING: 19900 CPU: 1351.95, 0.0659/step Wall: 1853.19, 0.093089/step, 0.131876 hours remaining, 14492 kB of memory in use. ENERGY: 19900 1795.2619 1132.0817 0.0000 0.0000 -26146.7358 2809.7634 0.0000 0.0000 5302.9979 -15106.6309 300.7709 -15026.7569 -15019.0754 295.5013 2936.8751 30.2159 56984.3996 -102.3290 -101.6905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19900 WRITING COORDINATES TO DCD FILE AT STEP 19900 WRITING COORDINATES TO RESTART FILE AT STEP 19900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19900 FINISHED WRITING RESTART VELOCITIES TIMING: 20000 CPU: 1358.57, 0.0662/step Wall: 1862.31, 0.0912165/step, 0.12669 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 1855.1949 1113.8720 0.0000 0.0000 -25958.3272 2724.5460 0.0000 0.0000 5156.5440 -15108.1703 292.4645 -15026.0289 -15026.8749 294.9317 2322.3714 -198.7544 56984.3996 22.6889 18.5886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES TIMING: 20100 CPU: 1365.27, 0.067/step Wall: 1871.48, 0.0917083/step, 0.124825 hours remaining, 14492 kB of memory in use. ENERGY: 20100 1832.0888 1114.3177 0.0000 0.0000 -25875.9274 2625.5724 0.0000 0.0000 5207.2182 -15096.7304 295.3386 -15016.7718 -15010.2302 294.7714 1691.0578 -583.3911 56984.3996 -237.7930 -240.9222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20100 WRITING COORDINATES TO DCD FILE AT STEP 20100 WRITING COORDINATES TO RESTART FILE AT STEP 20100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20100 FINISHED WRITING RESTART VELOCITIES TIMING: 20200 CPU: 1371.94, 0.0667/step Wall: 1880.82, 0.093437/step, 0.124583 hours remaining, 14492 kB of memory in use. ENERGY: 20200 1800.4520 1067.4032 0.0000 0.0000 -25900.3625 2703.8520 0.0000 0.0000 5221.7087 -15106.9465 296.1604 -15025.4039 -15024.1030 293.1373 2175.1364 -241.6059 56984.3996 -115.1512 -115.4804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20200 WRITING COORDINATES TO DCD FILE AT STEP 20200 WRITING COORDINATES TO RESTART FILE AT STEP 20200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20200 FINISHED WRITING RESTART VELOCITIES TIMING: 20300 CPU: 1378.59, 0.0665/step Wall: 1890.36, 0.0954223/step, 0.124579 hours remaining, 14492 kB of memory in use. ENERGY: 20300 1792.5878 1132.4731 0.0000 0.0000 -26064.3428 2780.1409 0.0000 0.0000 5236.9070 -15122.2340 297.0224 -15041.7915 -15036.4083 295.2298 2536.4973 -14.4742 56984.3996 -56.0431 -51.4618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20300 WRITING COORDINATES TO DCD FILE AT STEP 20300 WRITING COORDINATES TO RESTART FILE AT STEP 20300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20300 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 6.47148 MAX 6.70243 MSGS: TOTAL 3 MAXC 1 MAXP 3 None LDB: LOAD: AVG 6.47148 MAX 6.60032 MSGS: TOTAL 3 MAXC 1 MAXP 3 Refine TIMING: 20400 CPU: 1385.31, 0.0672/step Wall: 1899.81, 0.0944451/step, 0.12068 hours remaining, 14492 kB of memory in use. ENERGY: 20400 1856.8862 1112.4267 0.0000 0.0000 -25991.5273 2738.6705 0.0000 0.0000 5173.4787 -15110.0653 293.4250 -15028.1244 -15028.2222 295.4734 1881.5980 -140.5336 56984.3996 17.9570 16.4848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20400 WRITING COORDINATES TO DCD FILE AT STEP 20400 WRITING COORDINATES TO RESTART FILE AT STEP 20400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20400 FINISHED WRITING RESTART VELOCITIES TIMING: 20500 CPU: 1392.06, 0.0675/step Wall: 1909.29, 0.0948042/step, 0.118505 hours remaining, 14492 kB of memory in use. ENERGY: 20500 1795.2157 1055.7909 0.0000 0.0000 -25887.6549 2691.2149 0.0000 0.0000 5224.7818 -15120.6516 296.3347 -15040.3804 -15035.1950 294.6818 2019.8795 -301.7551 56984.3996 -211.5907 -211.1069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES TIMING: 20600 CPU: 1398.93, 0.0687/step Wall: 1918.68, 0.0938935/step, 0.114759 hours remaining, 14492 kB of memory in use. ENERGY: 20600 1809.7404 1152.1062 0.0000 0.0000 -25934.8208 2690.1692 0.0000 0.0000 5198.5915 -15084.2135 294.8493 -15004.2245 -14997.9258 294.5234 2032.5198 -390.4991 56984.3996 -241.7176 -237.4989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20600 WRITING COORDINATES TO DCD FILE AT STEP 20600 WRITING COORDINATES TO RESTART FILE AT STEP 20600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20600 FINISHED WRITING RESTART VELOCITIES TIMING: 20700 CPU: 1405.81, 0.0688/step Wall: 1928.09, 0.094164/step, 0.112474 hours remaining, 14492 kB of memory in use. ENERGY: 20700 1835.0247 1075.4011 0.0000 0.0000 -25931.8468 2758.9812 0.0000 0.0000 5182.8966 -15079.5432 293.9591 -14998.3426 -14996.3809 294.9966 2295.2549 24.6427 56984.3996 -174.8817 -181.3951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20700 WRITING COORDINATES TO DCD FILE AT STEP 20700 WRITING COORDINATES TO RESTART FILE AT STEP 20700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20700 FINISHED WRITING RESTART VELOCITIES TIMING: 20800 CPU: 1412.54, 0.0673/step Wall: 1937.46, 0.0936379/step, 0.109244 hours remaining, 14492 kB of memory in use. ENERGY: 20800 1786.5086 1080.0548 0.0000 0.0000 -25928.0133 2734.2459 0.0000 0.0000 5237.0724 -15090.1316 297.0318 -15009.7206 -15004.9215 294.6645 2155.6331 -25.2397 56984.3996 -28.7449 -22.1484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20800 WRITING COORDINATES TO DCD FILE AT STEP 20800 WRITING COORDINATES TO RESTART FILE AT STEP 20800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20800 FINISHED WRITING RESTART VELOCITIES TIMING: 20900 CPU: 1419.31, 0.0677/step Wall: 1946.72, 0.0926064/step, 0.105468 hours remaining, 14492 kB of memory in use. ENERGY: 20900 1822.8132 1042.4371 0.0000 0.0000 -25794.9976 2626.6129 0.0000 0.0000 5190.1278 -15113.0067 294.3692 -15030.6180 -15033.8480 294.1819 1859.8597 -533.2025 56984.3996 -271.4709 -269.0551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20900 WRITING COORDINATES TO DCD FILE AT STEP 20900 WRITING COORDINATES TO RESTART FILE AT STEP 20900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20900 FINISHED WRITING RESTART VELOCITIES TIMING: 21000 CPU: 1426.05, 0.0674/step Wall: 1956.19, 0.0947001/step, 0.105222 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21000 1802.6689 1098.3408 0.0000 0.0000 -25892.9955 2670.9631 0.0000 0.0000 5215.1154 -15105.9073 295.7865 -15025.3247 -15023.0445 294.3819 2368.0772 -343.2265 56984.3996 -529.4158 -530.2757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES TIMING: 21100 CPU: 1432.76, 0.0671/step Wall: 1965.62, 0.0943068/step, 0.102166 hours remaining, 14492 kB of memory in use. ENERGY: 21100 1755.4491 1123.5748 0.0000 0.0000 -25938.2029 2813.9100 0.0000 0.0000 5135.3761 -15109.8929 291.2639 -15028.4242 -15028.3505 295.6936 3453.7317 410.3037 56984.3996 49.5254 47.1779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21100 WRITING COORDINATES TO DCD FILE AT STEP 21100 WRITING COORDINATES TO RESTART FILE AT STEP 21100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21100 FINISHED WRITING RESTART VELOCITIES TIMING: 21200 CPU: 1439.39, 0.0663/step Wall: 1974.83, 0.0921409/step, 0.0972599 hours remaining, 14492 kB of memory in use. ENERGY: 21200 1785.9316 1063.5487 0.0000 0.0000 -25983.9392 2827.9093 0.0000 0.0000 5155.7688 -15150.7807 292.4205 -15067.8740 -15072.5896 293.7858 3412.8146 365.7190 56984.3996 193.0091 193.5986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21200 WRITING COORDINATES TO DCD FILE AT STEP 21200 WRITING COORDINATES TO RESTART FILE AT STEP 21200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21200 FINISHED WRITING RESTART VELOCITIES TIMING: 21300 CPU: 1446.18, 0.0679/step Wall: 1984.1, 0.0927012/step, 0.0952762 hours remaining, 14492 kB of memory in use. ENERGY: 21300 1795.0094 1065.8956 0.0000 0.0000 -25992.1473 2776.4066 0.0000 0.0000 5228.8304 -15126.0052 296.5643 -15043.4833 -15047.5363 293.8191 2955.0104 78.1357 56984.3996 263.8694 268.5172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21300 WRITING COORDINATES TO DCD FILE AT STEP 21300 WRITING COORDINATES TO RESTART FILE AT STEP 21300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21300 FINISHED WRITING RESTART VELOCITIES TIMING: 21400 CPU: 1452.94, 0.0676/step Wall: 1993.48, 0.0938067/step, 0.0938067 hours remaining, 14492 kB of memory in use. ENERGY: 21400 1812.6424 1128.4444 0.0000 0.0000 -26050.4966 2769.7158 0.0000 0.0000 5208.9798 -15130.7142 295.4385 -15048.2194 -15050.9185 294.6156 2974.9607 -41.0502 56984.3996 265.2532 258.4322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21400 WRITING COORDINATES TO DCD FILE AT STEP 21400 WRITING COORDINATES TO RESTART FILE AT STEP 21400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21400 FINISHED WRITING RESTART VELOCITIES TIMING: 21500 CPU: 1459.63, 0.0669/step Wall: 2002.76, 0.0927784/step, 0.0902012 hours remaining, 14492 kB of memory in use. ENERGY: 21500 1755.0207 1077.9924 0.0000 0.0000 -25806.0530 2651.3578 0.0000 0.0000 5222.7505 -15098.9315 296.2195 -15017.1571 -15018.4471 294.6596 2861.5151 -390.7487 56984.3996 -297.8029 -296.1446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 WRITING COORDINATES TO DCD FILE AT STEP 21500 WRITING COORDINATES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART VELOCITIES TIMING: 21600 CPU: 1466.41, 0.0678/step Wall: 2012.23, 0.0947114/step, 0.0894496 hours remaining, 14492 kB of memory in use. ENERGY: 21600 1810.6724 1069.5511 0.0000 0.0000 -26053.3085 2855.1018 0.0000 0.0000 5187.7424 -15130.2408 294.2340 -15047.7880 -15051.5246 294.4624 3502.7261 410.6996 56984.3996 -171.9798 -167.4825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21600 WRITING COORDINATES TO DCD FILE AT STEP 21600 WRITING COORDINATES TO RESTART FILE AT STEP 21600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21600 FINISHED WRITING RESTART VELOCITIES TIMING: 21700 CPU: 1473.11, 0.067/step Wall: 2021.57, 0.0933448/step, 0.0855661 hours remaining, 14492 kB of memory in use. ENERGY: 21700 1780.4822 1055.9813 0.0000 0.0000 -25824.8270 2616.7985 0.0000 0.0000 5225.9430 -15145.6219 296.4006 -15064.7309 -15063.2448 294.5383 2403.4072 -587.3987 56984.3996 122.6729 121.6886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21700 WRITING COORDINATES TO DCD FILE AT STEP 21700 WRITING COORDINATES TO RESTART FILE AT STEP 21700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21700 FINISHED WRITING RESTART VELOCITIES TIMING: 21800 CPU: 1479.81, 0.067/step Wall: 2030.87, 0.0929886/step, 0.0826565 hours remaining, 14492 kB of memory in use. ENERGY: 21800 1757.5949 1075.4428 0.0000 0.0000 -25878.2221 2698.2900 0.0000 0.0000 5185.5939 -15161.3005 294.1121 -15080.3060 -15080.0349 293.4981 2797.6614 -211.0961 56984.3996 -167.7215 -159.7509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21800 WRITING COORDINATES TO DCD FILE AT STEP 21800 WRITING COORDINATES TO RESTART FILE AT STEP 21800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21800 FINISHED WRITING RESTART VELOCITIES TIMING: 21900 CPU: 1486.52, 0.0671/step Wall: 2040.27, 0.0940246/step, 0.0809656 hours remaining, 14492 kB of memory in use. ENERGY: 21900 1778.9060 1062.4353 0.0000 0.0000 -25981.2742 2828.7481 0.0000 0.0000 5149.4541 -15161.7306 292.0623 -15079.6769 -15083.1491 292.6462 3544.4150 294.7597 56984.3996 -228.2652 -222.1108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21900 WRITING COORDINATES TO DCD FILE AT STEP 21900 WRITING COORDINATES TO RESTART FILE AT STEP 21900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21900 FINISHED WRITING RESTART VELOCITIES TIMING: 22000 CPU: 1493.26, 0.0674/step Wall: 2049.53, 0.0926129/step, 0.0771774 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22000 1787.2218 1094.1872 0.0000 0.0000 -26046.5419 2837.0522 0.0000 0.0000 5169.8754 -15158.2052 293.2206 -15074.1352 -15084.1228 294.1807 3628.9789 330.7189 56984.3996 164.7572 158.9887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES TIMING: 22100 CPU: 1500.05, 0.0679/step Wall: 2058.81, 0.092806/step, 0.0747604 hours remaining, 14492 kB of memory in use. ENERGY: 22100 1739.7143 1063.8477 0.0000 0.0000 -25935.6463 2804.9516 0.0000 0.0000 5169.9726 -15157.1601 293.2261 -15075.4144 -15075.7022 294.6415 4126.4303 285.6255 56984.3996 369.4772 360.6973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22100 WRITING COORDINATES TO DCD FILE AT STEP 22100 WRITING COORDINATES TO RESTART FILE AT STEP 22100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22100 FINISHED WRITING RESTART VELOCITIES TIMING: 22200 CPU: 1506.8, 0.0675/step Wall: 2068.19, 0.0938098/step, 0.0729632 hours remaining, 14492 kB of memory in use. ENERGY: 22200 1770.9611 1060.4324 0.0000 0.0000 -25908.1628 2761.6137 0.0000 0.0000 5156.1592 -15158.9964 292.4426 -15075.7339 -15082.8218 293.6005 3948.7907 44.9505 56984.3996 -47.0204 -46.2720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22200 WRITING COORDINATES TO DCD FILE AT STEP 22200 WRITING COORDINATES TO RESTART FILE AT STEP 22200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22200 FINISHED WRITING RESTART VELOCITIES TIMING: 22300 CPU: 1513.52, 0.0672/step Wall: 2077.48, 0.0929188/step, 0.0696891 hours remaining, 14492 kB of memory in use. ENERGY: 22300 1767.1877 1033.1404 0.0000 0.0000 -26103.0429 2940.9569 0.0000 0.0000 5214.6869 -15147.0709 295.7622 -15062.9659 -15073.2275 292.9116 4500.1925 851.3297 56984.3996 32.2755 33.9739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22300 WRITING COORDINATES TO DCD FILE AT STEP 22300 WRITING COORDINATES TO RESTART FILE AT STEP 22300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22300 FINISHED WRITING RESTART VELOCITIES TIMING: 22400 CPU: 1520.19, 0.0667/step Wall: 2086.87, 0.0938742/step, 0.067798 hours remaining, 14492 kB of memory in use. ENERGY: 22400 1742.9662 1088.2356 0.0000 0.0000 -26000.4147 2835.3578 0.0000 0.0000 5182.1424 -15151.7126 293.9163 -15068.7830 -15073.6533 295.1652 4291.6510 376.3573 56984.3996 495.4337 495.0322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22400 WRITING COORDINATES TO DCD FILE AT STEP 22400 WRITING COORDINATES TO RESTART FILE AT STEP 22400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22400 FINISHED WRITING RESTART VELOCITIES TIMING: 22500 CPU: 1526.93, 0.0674/step Wall: 2096.25, 0.0937839/step, 0.0651277 hours remaining, 14492 kB of memory in use. ENERGY: 22500 1737.3732 1112.8424 0.0000 0.0000 -25930.6700 2738.0893 0.0000 0.0000 5193.3068 -15149.0583 294.5495 -15066.5947 -15070.4024 294.2053 3828.2268 -74.2909 56984.3996 340.3572 339.4014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 WRITING COORDINATES TO DCD FILE AT STEP 22500 WRITING COORDINATES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART VELOCITIES TIMING: 22600 CPU: 1533.67, 0.0674/step Wall: 2105.78, 0.0953452/step, 0.0635635 hours remaining, 14492 kB of memory in use. ENERGY: 22600 1773.3617 1060.3922 0.0000 0.0000 -26003.0778 2831.3404 0.0000 0.0000 5178.4758 -15159.5078 293.7084 -15075.3595 -15086.6985 293.3371 4502.8076 354.7206 56984.3996 103.1766 98.0002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22600 WRITING COORDINATES TO DCD FILE AT STEP 22600 WRITING COORDINATES TO RESTART FILE AT STEP 22600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22600 FINISHED WRITING RESTART VELOCITIES TIMING: 22700 CPU: 1540.42, 0.0675/step Wall: 2115.14, 0.0935169/step, 0.0597469 hours remaining, 14492 kB of memory in use. ENERGY: 22700 1694.4751 1074.5631 0.0000 0.0000 -25788.4054 2745.2644 0.0000 0.0000 5105.3642 -15168.7385 289.5617 -15086.6869 -15090.6790 291.7680 4131.1057 128.9800 56984.3996 198.0432 197.1166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22700 WRITING COORDINATES TO DCD FILE AT STEP 22700 WRITING COORDINATES TO RESTART FILE AT STEP 22700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22700 FINISHED WRITING RESTART VELOCITIES TIMING: 22800 CPU: 1547.08, 0.0666/step Wall: 2124.44, 0.0930781/step, 0.056881 hours remaining, 14492 kB of memory in use. ENERGY: 22800 1758.8150 1136.9897 0.0000 0.0000 -25900.9319 2691.2869 0.0000 0.0000 5145.0768 -15168.7634 291.8141 -15087.3358 -15089.2431 293.2037 3491.9471 -352.6999 56984.3996 -183.8487 -189.9126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22800 WRITING COORDINATES TO DCD FILE AT STEP 22800 WRITING COORDINATES TO RESTART FILE AT STEP 22800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22800 FINISHED WRITING RESTART VELOCITIES TIMING: 22900 CPU: 1553.85, 0.0677/step Wall: 2134.61, 0.101655/step, 0.0592988 hours remaining, 14492 kB of memory in use. ENERGY: 22900 1766.7799 1071.0481 0.0000 0.0000 -25889.4839 2734.1356 0.0000 0.0000 5134.7364 -15182.7840 291.2276 -15099.3310 -15108.8618 291.8003 3538.1891 -146.7470 56984.3996 -513.7305 -510.4854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22900 WRITING COORDINATES TO DCD FILE AT STEP 22900 WRITING COORDINATES TO RESTART FILE AT STEP 22900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22900 FINISHED WRITING RESTART VELOCITIES TIMING: 23000 CPU: 1560.62, 0.0677/step Wall: 2143.94, 0.0933348/step, 0.0518527 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23000 1736.6304 1075.6911 0.0000 0.0000 -25844.6394 2711.6264 0.0000 0.0000 5160.5811 -15160.1104 292.6934 -15075.7957 -15087.4122 292.3969 3432.2897 -164.8813 56984.3996 -43.7515 -41.2230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES TIMING: 23100 CPU: 1567.25, 0.0663/step Wall: 2153.28, 0.0933298/step, 0.0492574 hours remaining, 14492 kB of memory in use. ENERGY: 23100 1712.1095 1119.8917 0.0000 0.0000 -26052.7650 2812.3865 0.0000 0.0000 5245.7162 -15162.6612 297.5221 -15080.1563 -15084.5868 294.7979 4193.1391 164.6495 56984.3996 -282.0813 -277.1507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23100 WRITING COORDINATES TO DCD FILE AT STEP 23100 WRITING COORDINATES TO RESTART FILE AT STEP 23100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23100 FINISHED WRITING RESTART VELOCITIES TIMING: 23200 CPU: 1573.97, 0.0672/step Wall: 2162.57, 0.0929098/step, 0.0464549 hours remaining, 14492 kB of memory in use. ENERGY: 23200 1741.1814 1129.7867 0.0000 0.0000 -25954.0438 2745.6337 0.0000 0.0000 5159.4636 -15177.9783 292.6301 -15094.5887 -15101.9331 294.3961 3778.0584 -89.0308 56984.3996 123.3069 124.2980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23200 WRITING COORDINATES TO DCD FILE AT STEP 23200 WRITING COORDINATES TO RESTART FILE AT STEP 23200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23200 FINISHED WRITING RESTART VELOCITIES TIMING: 23300 CPU: 1580.74, 0.0677/step Wall: 2171.9, 0.0933655/step, 0.0440893 hours remaining, 14492 kB of memory in use. ENERGY: 23300 1766.5924 1061.2343 0.0000 0.0000 -25939.1331 2788.2042 0.0000 0.0000 5145.0673 -15178.0349 291.8135 -15094.9491 -15101.4525 293.0297 3645.6702 115.3943 56984.3996 -145.4822 -139.4611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23300 WRITING COORDINATES TO DCD FILE AT STEP 23300 WRITING COORDINATES TO RESTART FILE AT STEP 23300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23300 FINISHED WRITING RESTART VELOCITIES TIMING: 23400 CPU: 1587.56, 0.0682/step Wall: 2181.21, 0.0930319/step, 0.0413475 hours remaining, 14492 kB of memory in use. ENERGY: 23400 1757.2710 1136.1158 0.0000 0.0000 -25978.6263 2735.8142 0.0000 0.0000 5171.0156 -15178.4097 293.2853 -15095.2419 -15102.4103 294.5398 3280.3236 -192.7262 56984.3996 -190.0332 -188.7085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23400 WRITING COORDINATES TO DCD FILE AT STEP 23400 WRITING COORDINATES TO RESTART FILE AT STEP 23400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23400 FINISHED WRITING RESTART VELOCITIES TIMING: 23500 CPU: 1594.31, 0.0675/step Wall: 2190.43, 0.0922585/step, 0.038441 hours remaining, 14492 kB of memory in use. ENERGY: 23500 1791.2329 1099.5365 0.0000 0.0000 -26092.2664 2827.9059 0.0000 0.0000 5197.0487 -15176.5425 294.7618 -15093.8396 -15099.2156 295.6192 3621.0934 252.9176 56984.3996 29.3811 32.8347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE AT STEP 23500 WRITING COORDINATES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART VELOCITIES TIMING: 23600 CPU: 1601.09, 0.0678/step Wall: 2199.65, 0.092164/step, 0.0358416 hours remaining, 14492 kB of memory in use. ENERGY: 23600 1762.0670 1077.0339 0.0000 0.0000 -26099.2068 2867.0909 0.0000 0.0000 5247.7206 -15145.2943 297.6357 -15062.6823 -15066.9796 295.9119 4049.3910 431.6089 56984.3996 476.7365 480.9088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23600 WRITING COORDINATES TO DCD FILE AT STEP 23600 WRITING COORDINATES TO RESTART FILE AT STEP 23600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23600 FINISHED WRITING RESTART VELOCITIES TIMING: 23700 CPU: 1607.84, 0.0675/step Wall: 2208.88, 0.0923401/step, 0.033345 hours remaining, 14492 kB of memory in use. ENERGY: 23700 1787.3845 1093.1757 0.0000 0.0000 -26028.9144 2792.8114 0.0000 0.0000 5184.0783 -15171.4644 294.0261 -15088.1383 -15094.9996 294.3590 3651.2557 91.9132 56984.3996 195.1210 190.1628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23700 WRITING COORDINATES TO DCD FILE AT STEP 23700 WRITING COORDINATES TO RESTART FILE AT STEP 23700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23700 FINISHED WRITING RESTART VELOCITIES TIMING: 23800 CPU: 1614.63, 0.0679/step Wall: 2218.25, 0.0936419/step, 0.031214 hours remaining, 14492 kB of memory in use. ENERGY: 23800 1770.9959 1093.2213 0.0000 0.0000 -25985.2550 2731.6638 0.0000 0.0000 5186.3175 -15203.0566 294.1531 -15121.3644 -15122.4348 294.2449 3403.5289 -173.4567 56984.3996 88.2351 90.3037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23800 WRITING COORDINATES TO DCD FILE AT STEP 23800 WRITING COORDINATES TO RESTART FILE AT STEP 23800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23800 FINISHED WRITING RESTART VELOCITIES TIMING: 23900 CPU: 1621.38, 0.0675/step Wall: 2227.62, 0.0937233/step, 0.0286377 hours remaining, 14492 kB of memory in use. ENERGY: 23900 1744.0797 1096.7802 0.0000 0.0000 -26072.0528 2773.3799 0.0000 0.0000 5252.9160 -15204.8970 297.9304 -15123.9334 -15122.8757 294.0237 3415.7416 -46.2012 56984.3996 -245.5183 -246.2865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23900 WRITING COORDINATES TO DCD FILE AT STEP 23900 WRITING COORDINATES TO RESTART FILE AT STEP 23900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23900 FINISHED WRITING RESTART VELOCITIES TIMING: 24000 CPU: 1628, 0.0662/step Wall: 2236.99, 0.0936884/step, 0.0260246 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24000 1759.6935 1089.6770 0.0000 0.0000 -26037.1552 2847.5817 0.0000 0.0000 5146.3179 -15193.8851 291.8845 -15111.2725 -15114.8630 293.8697 3921.7863 398.3038 56984.3996 176.7918 175.7319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES TIMING: 24100 CPU: 1634.66, 0.0666/step Wall: 2246.25, 0.0926143/step, 0.0231536 hours remaining, 14492 kB of memory in use. ENERGY: 24100 1736.2386 1107.8469 0.0000 0.0000 -25985.6881 2785.9241 0.0000 0.0000 5143.7044 -15211.9741 291.7362 -15130.1367 -15130.6085 293.2419 3681.1550 88.2173 56984.3996 229.0926 220.5912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24100 WRITING COORDINATES TO DCD FILE AT STEP 24100 WRITING COORDINATES TO RESTART FILE AT STEP 24100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24100 FINISHED WRITING RESTART VELOCITIES TIMING: 24200 CPU: 1641.32, 0.0666/step Wall: 2255.61, 0.0936362/step, 0.020808 hours remaining, 14492 kB of memory in use. ENERGY: 24200 1782.8163 1096.3297 0.0000 0.0000 -26111.0132 2843.9645 0.0000 0.0000 5161.1984 -15226.7042 292.7285 -15142.4139 -15152.2804 292.6804 3776.2542 268.2255 56984.3996 -90.4233 -87.2094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24200 WRITING COORDINATES TO DCD FILE AT STEP 24200 WRITING COORDINATES TO RESTART FILE AT STEP 24200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24200 FINISHED WRITING RESTART VELOCITIES TIMING: 24300 CPU: 1648.2, 0.0688/step Wall: 2265.18, 0.0956624/step, 0.018601 hours remaining, 14492 kB of memory in use. ENERGY: 24300 1763.0054 1069.1894 0.0000 0.0000 -26061.1160 2778.9474 0.0000 0.0000 5240.3510 -15209.6228 297.2178 -15126.5316 -15130.5994 293.5053 3290.2391 2.9138 56984.3996 10.7013 13.4742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24300 WRITING COORDINATES TO DCD FILE AT STEP 24300 WRITING COORDINATES TO RESTART FILE AT STEP 24300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24300 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 6.50525 MAX 6.79285 MSGS: TOTAL 3 MAXC 1 MAXP 3 None LDB: LOAD: AVG 6.50525 MAX 6.63465 MSGS: TOTAL 3 MAXC 1 MAXP 3 Refine TIMING: 24400 CPU: 1655.06, 0.0686/step Wall: 2274.7, 0.0951553/step, 0.0158592 hours remaining, 14492 kB of memory in use. ENERGY: 24400 1758.2973 1101.0122 0.0000 0.0000 -25998.7611 2750.6952 0.0000 0.0000 5173.9123 -15214.8442 293.4495 -15132.2299 -15135.6073 291.9474 3353.0334 -127.6457 56984.3996 1.0273 2.2122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24400 WRITING COORDINATES TO DCD FILE AT STEP 24400 WRITING COORDINATES TO RESTART FILE AT STEP 24400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24400 FINISHED WRITING RESTART VELOCITIES TIMING: 24500 CPU: 1661.85, 0.0679/step Wall: 2283.77, 0.0907699/step, 0.0126069 hours remaining, 14492 kB of memory in use. ENERGY: 24500 1751.2888 1138.2587 0.0000 0.0000 -25984.1984 2732.5393 0.0000 0.0000 5148.0247 -15214.0869 291.9813 -15131.3314 -15135.2866 292.2653 3581.7023 -163.0287 56984.3996 60.9206 54.9871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 WRITING COORDINATES TO DCD FILE AT STEP 24500 WRITING COORDINATES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART VELOCITIES TIMING: 24600 CPU: 1668.68, 0.0683/step Wall: 2293.13, 0.0935399/step, 0.0103933 hours remaining, 14492 kB of memory in use. ENERGY: 24600 1750.9431 1064.8795 0.0000 0.0000 -25808.1503 2696.6390 0.0000 0.0000 5055.3857 -15240.3031 286.7271 -15157.3892 -15162.5793 290.8472 3287.6742 -301.5866 56984.3996 -423.1185 -428.3168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24600 WRITING COORDINATES TO DCD FILE AT STEP 24600 WRITING COORDINATES TO RESTART FILE AT STEP 24600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24600 FINISHED WRITING RESTART VELOCITIES TIMING: 24700 CPU: 1675.45, 0.0677/step Wall: 2302.34, 0.092157/step, 0.00767975 hours remaining, 14492 kB of memory in use. ENERGY: 24700 1769.5157 1119.6520 0.0000 0.0000 -26104.9569 2855.2904 0.0000 0.0000 5132.7633 -15227.7355 291.1157 -15144.6912 -15148.9911 290.1423 3916.2346 234.1626 56984.3996 -2.3431 -1.2691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24700 WRITING COORDINATES TO DCD FILE AT STEP 24700 WRITING COORDINATES TO RESTART FILE AT STEP 24700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24700 FINISHED WRITING RESTART VELOCITIES TIMING: 24800 CPU: 1682.27, 0.0682/step Wall: 2311.62, 0.0928315/step, 0.00515731 hours remaining, 14492 kB of memory in use. ENERGY: 24800 1780.1077 1143.9954 0.0000 0.0000 -26096.1893 2821.4437 0.0000 0.0000 5134.0588 -15216.5836 291.1892 -15132.7577 -15140.1518 293.0596 3702.6259 145.3785 56984.3996 73.2423 72.9284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24800 WRITING COORDINATES TO DCD FILE AT STEP 24800 WRITING COORDINATES TO RESTART FILE AT STEP 24800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24800 FINISHED WRITING RESTART VELOCITIES TIMING: 24900 CPU: 1689.21, 0.0694/step Wall: 2320.92, 0.0929149/step, 0.00258097 hours remaining, 14492 kB of memory in use. ENERGY: 24900 1717.8523 1053.1166 0.0000 0.0000 -26062.7935 2827.1049 0.0000 0.0000 5215.8699 -15248.8498 295.8293 -15167.8155 -15163.3461 292.4164 4056.0057 223.9150 56984.3996 185.0003 182.7582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24900 WRITING COORDINATES TO DCD FILE AT STEP 24900 WRITING COORDINATES TO RESTART FILE AT STEP 24900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24900 FINISHED WRITING RESTART VELOCITIES TIMING: 25000 CPU: 1695.97, 0.0676/step Wall: 2330.24, 0.093273/step, 0 hours remaining, 14492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25000 1753.9691 1110.9946 0.0000 0.0000 -26022.5209 2815.2216 0.0000 0.0000 5073.0227 -15269.3130 287.7274 -15186.2398 -15190.7808 291.7175 4033.6912 177.5257 56984.3996 2.2459 4.0787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 25000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 25000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 25000 ========================================== WallClock: 2335.539936 CPUTime: 1700.450000 Memory: 14492 kB